KF output files¶

Main binary output files

Special binary output files

Accessing KF files¶

KF files are Direct Access binary files. KF stands for Keyed File: KF files are keyword oriented, which makes them easy to process by simple procedures. Internally all the data on KF files is organized into sections containing variables, so each datum on the file can be identified by the combination of section and variable.

All KF files can be opened using the KFbrowser GUI program:

$AMSBIN/kfbrowser path/to/ams.rkf

By default KFbrowser shows a just a curated summary of the results on the file, but you can make it show the raw section and variable structure by switching it to expert mode. To do this, click on File → Expert Mode or press ctrl/cmd + e.

KF files can be opened and read with Command line tools.

For working with the data from KF files, it is often useful to be able to read them from Python. Using the AMS Python Stack, this can easily be done with the AKFReader class:

>>> from scm.akfreader import AKFReader
>>> kf = AKFReader("path/to/ams.rkf")
>>> "Molecule%Coords" in kf
True
>>> kf.description("Molecule%Coords")
{
    '_type': 'float_array',
    '_shape': [3, 'nAtoms'],
    '_comment': 'Coordinates of the nuclei (x,y,z)',
    '_unit': 'Bohr'
}
>>> kf.read("Molecule%Coords")
array([[-11.7770694 ,  -4.19739597,   0.04934546],
       [ -9.37471321,  -2.63234227,  -0.13448698],
        ...
       [ 10.09508738,  -1.06191208,   1.45286913],
       [ 10.11689333,  -1.5080196 ,  -1.87916127]])

Tip

For a full overview of the available methods in AKFReader, see the AKFReader API documentation.

Sections and variables on adf.rkf¶

adf.rkf is the general result file of an ADF calculation. In ADF<=2019 it was known as TAPE21.

ActiveFrag

Section content: Data related to the active fragment.

ActiveFrag%alfbas

Type: float_array
Description: Basis set: alpha values (the exponent in the Slater type-function) of function sets.
Shape: [nbset]

ActiveFrag%alfcor

Type: float_array
Description: Core functions set: alpha values (the exponent in the Slater type-function) of function sets.
Shape: [ncset]

ActiveFrag%alffit

Type: float_array
Description: Fit functions set: alpha values (the exponent in the Slater type-function) of function sets.
Shape: [nfset]

ActiveFrag%AOIndex

Type: int_array
Description: ?

ActiveFrag%atomIndices

Type: int_array
Description: indices of the atoms in the fragments of this type in the ‘global’ geometry
Shape: [nr of atoms]

ActiveFrag%atomtype

Type: lchar_string_array
Description: The names of the atom types.
Shape: [nr of atomtypes]

ActiveFrag%atomtype effective charge

Type: float_array
Description: The effective charge of the atom types (i.e. the nuclear charge minus the number of electrons in the frozen core).
Shape: [nr of atomtypes]

ActiveFrag%atomtype isGhost

Type: bool_array
Description: Whether this atom type is a ghost type.
Shape: [nr of atomtypes]

ActiveFrag%atomtype total charge

Type: float_array
Description: The nuclear charge of the atom types.
Shape: [nr of atomtypes]

ActiveFrag%atomtypeIndices

Type: int_array
Description: indices of the atom types in this fragment type in the ‘global’ geometry
Shape: [nr of atomtypes]

ActiveFrag%Bas-I*

Type: float_array
Description: ?

ActiveFrag%Bas-R*

Type: float_array
Description: ?

ActiveFrag%ccor

Type: float_array
Description: Some core related stuff…?

ActiveFrag%cofcom

Type: float_array
Description: STO-fit: coefficients in atomic fit a1-comb’s
Shape: [na1cof]

ActiveFrag%Coordinates

Type: float_array
Description: The coordinates of the fragments.
Shape: [3, nr of atoms, numFrag]

ActiveFrag%cum nr of atoms

Type: int_array
Description: Cumulative number of atoms, up to a certain atomtype.
Shape: [nr of atomtypes+1]

ActiveFrag%electrons

Type: float
Description: Number of valence electrons in the fragment.

ActiveFrag%faith

Type: float_array
Description: The symmetry operator matrices.
Shape: [3, 3, nogr]

ActiveFrag%frgmap

Type: float_array
Description: Affine transformation from the master fragments geometry to the actual fragments.
Shape: [3, 4, numFrag]

ActiveFrag%frgtyp

Type: string
Description: The fragment type (name)

ActiveFrag%grouplabel

Type: string
Description: Schoenflies symbol of the symmetry group.

ActiveFrag%igr

Type: int
Description: Point group identification number. 1: atom, 10: c(lin), 20: d(lin), 30: t(d), 60: o(h), 100: c(n), 200: c(nh), 400: c(nv), 450: d(n), 500: d(nh), 600: d(nd), 700: c(i), 800: c(s), 999: nosym

ActiveFrag%initialCoordinates

Type: float_array
Description: Coordinates of the initial fragment. These are rotated and translated to obtain the ‘true’ geometry.
Shape: [3, nr of atoms]

ActiveFrag%ioprel

Type: int
Description: Integer code for relativistic option used. 0: non-relativistic, 1: scalar Pauli + sum of frozen core pot., 3: scalar ZORA + MAPA, 4: scalar ZORA + full pot. (not supported anymore), 5: scalar ZORA + APA (Band), 6: scalar X2C + MAPA, 7: scalar X2C ZORA + MAPA, 11: spin-orbit Pauli + sum of frozen core pot., 13: spin-orbit ZORA + MAPA, 14: spin-orbit ZORA + full pot. (not supported anymore), 15: spin-orbit ZORA + APA (Band), 16: spin-orbit X2C + MAPA, 17: spin-orbit X2C ZORA + MAPA

ActiveFrag%isfrozen

Type: bool
Description: FDE (frozen density embedding): whether the fragment is frozen.

ActiveFrag%iskf

Type: int_array
Description: STO-fit: pointer array for atomic parts of fit a1-comb’s.
Shape: [4, niskf]

ActiveFrag%ja1ok

Type: int_array
Description: An array (1:npeq), with values 0 or 1. 1=the pair density can be fitted using A1 fit functions only. 0=all fit functions (on the involved atoms) are to be used. The value 1 may arise because of symmetry properties, or because the distance between the atoms is so large that the inaccuracy from using only A1 fit functions can be neglected.
Shape: [npeq]

ActiveFrag%jasym

Type: int_array
Description: An array that runs over the npeq sets of equivalent atom pairs. Its value gives for the indicated the set the number of pairs in that set.
Shape: [npeq]

ActiveFrag%jsyml

Type: int_array
Description: For each of the nsym representations: if it belongs to a one-dimensional irrep, the value is 1, otherwise: for the first subspecies in the irrep the value is the dimension of the irrep, for the other subspecies in the same irrep the value is 0.
Shape: [nsym]

ActiveFrag%lnosymfit

Type: bool
Description: STO-fit: whether the symmetry should be used for density fitting or not.

ActiveFrag%lqbas

Type: int_array
Description: Basis set: l values (angular momentum) of function sets.
Shape: [nbset]

ActiveFrag%lqcor

Type: int_array
Description: Core functions set: l values (angular momentum) of function sets.
Shape: [ncset]

ActiveFrag%lqfit

Type: int_array
Description: Fit functions set: l values (angular momentum) of function sets.
Shape: [nfset]

ActiveFrag%lrl

Type: int
Description: STO-fit: fitint dimensions…?

ActiveFrag%mass

Type: float_array
Description: Atomic masses of the various atom types.
Shape: [nr of atomtypes]

ActiveFrag%maxsf

Type: int
Description: STO-fit: fitint dimensions…?

ActiveFrag%na1cof

Type: int
Description: STO-fit: Number of elements in numcom/cofcom.

ActiveFrag%na1ptr

Type: int_array
Description: STO-fit: index array (like nfptr, but only for the symmetric fit functions; per nucleus)
Shape: [nnuc+1]

ActiveFrag%naos

Type: int
Description: Number of cartesian basis functions.

ActiveFrag%naosx

Type: int
Description: Number of elements in a triangular matrix of size naos*naos, i.e. (naos*(naos + 1))/2.

ActiveFrag%nbaspt

Type: int_array
Description: Basis set: cumulative number of functions per atom type.
Shape: [ntyp+1]

ActiveFrag%nbset

Type: int
Description: Basis set: total number of function sets (not counting spherical/cartesian components).

ActiveFrag%ncorpt

Type: int_array
Description: Core functions set: cumulative number of functions per atom type.
Shape: [ntyp+1]

ActiveFrag%ncset

Type: int
Description: Core functions set: total number of function sets (not counting spherical/cartesian components).

ActiveFrag%nfcn

Type: int_array
Description: Number of primitive functions in the various irreps.
Shape: [nsym]

ActiveFrag%nfitpt

Type: int_array
Description: Fit functions set: cumulative number of functions per atom type.
Shape: [ntyp+1]

ActiveFrag%nfset

Type: int
Description: Fit functions set: total number of function sets (not counting spherical/cartesian components).

ActiveFrag%ngr

Type: int
Description: One of the integer-code components that fix the symmetry group. See routine adf/maisya

ActiveFrag%niskf

Type: int
Description: STO-fit: counts the number of g functions.

ActiveFrag%nnuc

Type: int
Description: The total number of atoms.

ActiveFrag%noat

Type: int_array
Description: Map between normal list of atoms and symmetry sets.
Shape: [nr of atoms]

ActiveFrag%nogr

Type: int
Description: The number of symmetry operators. NB, for the special cases of infinite symmetries, only the operators corresponding to finite elements are counted. Therefore, ATOM has nogr=1 (only the unit operator); C(LIN) has nogr=1, D(LIN) has nogr=2

ActiveFrag%norb

Type: int_array
Description: Number of orbitals for the various irreps.
Shape: [nsym]

ActiveFrag%notyps

Type: int_array
Description: For each set of symmetry equivalent atoms, the atom type to which the set belongs.
Shape: [nsetat]

ActiveFrag%npeq

Type: int
Description: The number of symmetry unique pairs of atoms.

ActiveFrag%nqbas

Type: int_array
Description: Basis set: n values (main quantum number) of function sets.
Shape: [nbset]

ActiveFrag%nqcor

Type: int_array
Description: Core functions set: n values (main quantum number) of function sets.
Shape: [ncset]

ActiveFrag%nqfit

Type: int_array
Description: Fit functions set: n values (main quantum number) of function sets.
Shape: [nfset]

ActiveFrag%nr of atoms

Type: int
Description: The total number of atoms.

ActiveFrag%nr of atomtypes

Type: int
Description: The number of atom types in the fragment.

ActiveFrag%nratst

Type: int_array
Description: Number of atoms in each set of symmetry equivalent atoms.
Shape: [nsetat]

ActiveFrag%nrcorb

Type: int_array
Description: Number of core orbitals…?
Shape: [4, ntyp]

ActiveFrag%nrcset

Type: int_array
Description: Some core information…?

ActiveFrag%nrorb

Type: int_array
Description: Number number of orbitals per the various relativistic irreps.
Shape: [nrsym]

ActiveFrag%nrsym

Type: int
Description: Number of double group irreps.

ActiveFrag%nsetat

Type: int
Description: Number of sets of symmetry equivalent atoms.

ActiveFrag%nsfos

Type: int
Description: STO-fit: total no. of fully symmetric (a1) fit functions.

ActiveFrag%nspin

Type: int
Description: nspin used in this fragment.

ActiveFrag%nsym

Type: int
Description: Number of irreps.

ActiveFrag%ntyp

Type: int
Description: The number atom types in the fragment

ActiveFrag%numcom

Type: int_array
Description: STO-fit: no’s of functions in atomic fit a1-comb’s.
Shape: [na1cof]

ActiveFrag%numFrag

Type: int
Description: Number of times this fragment is used.

ActiveFrag%Pmat_AO

Type: float_array
Description: ?

ActiveFrag%Pmat_AO_beta

Type: float_array
Description: ?

ActiveFrag%Smat_AO

Type: float_array
Description: ?

ActiveFrag%symlab

Type: lchar_string_array
Description: Labels of the irreps.
Shape: [nsym]

ActiveFrag%symlabr

Type: lchar_string_array
Description: Labels of the double group irreps.
Shape: [nrsym]

ActiveFrag%usebasis

Type: bool
Description: FDE (frozen density embedding). ?

ActiveFrag%xyz

Type: float_array
Description: Coordinates of the atoms in the fragment… same as initialCoordinates?
Shape: [3, nr of atoms]

ActiveFrag*

Section content: ?

ActiveFrag*%Bas-I_A *

Type: float_array
Description: Spin-orbit data.

ActiveFrag*%Bas-R_A *

Type: float_array
Description: Spin-orbit data.

ActiveFrag*%Eigen-Bas_A

Type: float_array
Description: MO expansion coefficients in the BAS representation for all nmo_A orbitals (in unrestricted case for spin A). The coefficients run over all BAS functions indicated by npart.
Shape: [nbas, nmo_A]

ActiveFrag*%Eigen-Bas_B

Type: float_array
Description: Unrestricted case: same as ‘Eigen-Bas_A’, but for spin B.
Shape: [nbas, nmo_A]

ActiveFrag*%eps_A

Type: float_array
Description: The orbital energies for the nmo_A orbitals (in unrestricted case for spin A). When they result from a ZORA calculations, the non-scaled values are stored on file, see qscal how to scale.
Shape: [nmo_A]

ActiveFrag*%eps_B

Type: float_array
Description: Unrestricted case: same as ‘eps_A’, but for spin B.

ActiveFrag*%escale_A *

Type: float_array
Description: Spin-orbit data.

ActiveFrag*%froc

Type: float_array
Description: The occupation numbers of the MOs in the irrep.
Shape: [nmo_A]

ActiveFrag*%froc_A

Type: float_array
Description: The occupation numbers of the MOs in the irrep (in unrestricted case for spin A).
Shape: [nmo_A]

ActiveFrag*%froc_B

Type: float_array
Description: Unrestricted case: the occupation numbers of the MOs in the irrep, for spin B
Shape: [nmo_A]

ActiveFrag*%frocr_A *

Type: float_array
Description: Spin-orbit data.

ActiveFrag*%nbas

Type: int
Description: Number of primitive STOs in this symmetry group.

ActiveFrag*%nmo_A

Type: int
Description: Number of alpha molecular orbitals in this symmetry group (in unrestricted case for spin A).

ActiveFrag*%nmo_B

Type: int
Description: Unrestricted case: number of beta molecular orbitals in this symmetry group. Should be equal to nmo_A.

ActiveFrag*%npart

Type: int_array
Description: A list of indices of the BAS functions that are used in this irrep.
Shape: [nbas]

ActiveFrag*%qscal_A

Type: float_array
Description: Used only for ZORA. Scaled eps is (eps/(1+qscal)).
Shape: [nmo_A]

ActiveFrag*%qscal_B

Type: float_array
Description: Unrestricted case: same as ‘qscal_A’, but for spin B.
Shape: [nmo_A]

ActiveFrag*%qscalr_A *

Type: float_array
Description: Spin-orbit data.

All excitations

Section content: Section related to all excitations.

All excitations%All Sing-Sing excitations

Type: float_array
Description: Singlet-Singlet excitation energies.
Unit: hartree
Shape: [nr Sing-Sing excitations]

All excitations%All Sing-Trip excitations

Type: float_array
Description: Singlet-Triplet excitation energies.
Unit: hartree
Shape: [nr Sing-Trip excitations]

All excitations%All Spin-Polar excitations

Type: float_array
Description: Spin-orbit coupled spin-polarized excitation energies
Unit: hartree
Shape: [nr excitations]

All excitations%All Spin-Restr excitations

Type: float_array
Description: Spin-orbit coupled spin-restricted excitation energies
Unit: hartree
Shape: [nr excitations]

All excitations%ES DIP

Type: float_array
Description: Unrelaxed approximate singlet excited state dipole moments.
Unit: bohr
Shape: [3, nr Sing-Sing including deg]

All excitations%ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between singlet excited states.
Unit
Shape: [nr Sing-Sing including deg, nr Sing-Sing including deg]

All excitations%ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between singlet excited states.
Unit: bohr
Shape: [3, nr Sing-Sing including deg, nr Sing-Sing including deg]

All excitations%ET DIP

Type: float_array
Description: Unrelaxed approximate triplet excited state dipole moments.
Unit: bohr
Shape: [3, nr Sing-Trip including deg]

All excitations%ETET OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between triplet excited states.
Unit
Shape: [nr Sing-Trip including deg, nr Sing-Trip including deg]

All excitations%ETET TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between triplet excited states.
Unit: bohr
Shape: [3, nr Sing-Trip including deg, nr Sing-Trip including deg]

All excitations%GSES TDM

Type: float_array
Description: Transition dipole moments between singlet ground state and singlet excited state.
Unit: bohr
Shape: [3, nr Sing-Sing including deg]

All excitations%nr excitations

Type: int
Description: Number of excitations.

All excitations%nr excitations including deg

Type: int
Description: Number of excitations including subspecies in case of multidimensional irreps.

All excitations%nr Sing-Sing excitations

Type: int
Description: Number of Singlet-Singlet excitations.

All excitations%nr Sing-Sing including deg

Type: int
Description: Number of Singlet-Singlet excitations including subspecies in case of multidimensional irreps.

All excitations%nr Sing-Trip excitations

Type: int
Description: Number of Singlet-Triplet excitations.

All excitations%nr Sing-Trip including deg

Type: int
Description: Number of Singlet-Triplet excitations including subspecies in case of multidimensional irreps.

All excitations%Spin-Polar ES DIP

Type: float_array
Description: Unrelaxed approximate excited state dipole moments. Spin-orbit coupled spin-polarized calculation.
Unit: bohr
Shape: [3, nr excitations including deg]

All excitations%Spin-Polar ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between excited states. Spin-orbit coupled spin-polarized calculation.
Unit
Shape: [nr excitations including deg, nr excitations including deg]

All excitations%Spin-Polar ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between excited states. Real and imaginary part. Spin-orbit coupled spin-polarized calculation.
Unit: bohr
Shape: [3, 2, nr excitations including deg, nr excitations including deg]

All excitations%Spin-Restr ES DIP

Type: float_array
Description: Unrelaxed approximate excited state dipole moments. Spin-orbit coupled spin-restricted calculation.
Unit: bohr
Shape: [3, nr excitations including deg]

All excitations%Spin-Restr ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between excited states. Spin-orbit coupled spin-restricted calculation.
Unit
Shape: [nr excitations including deg, nr excitations including deg]

All excitations%Spin-Restr ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between excited states. Real and imaginary part. Spin-orbit coupled spin-restricted calculation.
Unit: bohr
Shape: [3, 2, nr excitations including deg, nr excitations including deg]

All excitations%SS energy order index

Type: int_array
Description: Energy order index array Singlet-Singlet excitations.
Shape: [nr Sing-Sing excitations]

All excitations%ST energy order index

Type: int_array
Description: Energy order index array Singlet-Triplet excitations.
Shape: [nr Sing-Trip excitations]

All excitations *

Section content: Section related to all excitations for a given localization.

All excitations *%All Sing-Sing excitations

Type: float_array
Description: Singlet-Singlet excitation energies.
Unit: hartree
Shape: [nr Sing-Sing excitations]

All excitations *%All Sing-Trip excitations

Type: float_array
Description: Singlet-Triplet excitation energies.
Unit: hartree
Shape: [nr Sing-Trip excitations]

All excitations *%All Spin-Polar excitations

Type: float_array
Description: Spin-orbit coupled spin-polarized excitation energies
Unit: hartree
Shape: [nr excitations]

All excitations *%All Spin-Restr excitations

Type: float_array
Description: Spin-orbit coupled spin-restricted excitation energies
Unit: hartree
Shape: [nr excitations]

All excitations *%ES DIP

Type: float_array
Description: Unrelaxed approximate singlet excited state dipole moments.
Unit: bohr
Shape: [3, nr Sing-Sing including deg]

All excitations *%ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between singlet excited states.
Unit
Shape: [nr Sing-Sing including deg, nr Sing-Sing including deg]

All excitations *%ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between singlet excited states.
Unit: bohr
Shape: [3, nr Sing-Sing including deg, nr Sing-Sing including deg]

All excitations *%ET DIP

Type: float_array
Description: Unrelaxed approximate triplet excited state dipole moments.
Unit: bohr
Shape: [3, nr Sing-Trip including deg]

All excitations *%ETET OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between triplet excited states.
Unit
Shape: [nr Sing-Trip including deg, nr Sing-Trip including deg]

All excitations *%ETET TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between triplet excited states.
Unit: bohr
Shape: [3, nr Sing-Trip including deg, nr Sing-Trip including deg]

All excitations *%GSES TDM

Type: float_array
Description: Transition dipole moments between singlet ground state and singlet excited state.
Unit: bohr
Shape: [3, nr Sing-Sing including deg]

All excitations *%nr excitations

Type: int
Description: Number of excitations.

All excitations *%nr excitations including deg

Type: int
Description: Number of excitations including subspecies in case of multidimensional irreps.

All excitations *%nr Sing-Sing excitations

Type: int
Description: Number of Singlet-Singlet excitations.

All excitations *%nr Sing-Sing including deg

Type: int
Description: Number of Singlet-Singlet excitations including subspecies in case of multidimensional irreps.

All excitations *%nr Sing-Trip excitations

Type: int
Description: Number of Singlet-Triplet excitations.

All excitations *%nr Sing-Trip including deg

Type: int
Description: Number of Singlet-Triplet excitations including subspecies in case of multidimensional irreps.

All excitations *%Spin-Polar ES DIP

Type: float_array
Description: Unrelaxed approximate excited state dipole moments. Spin-orbit coupled spin-polarized calculation.
Unit: bohr
Shape: [3, nr excitations including deg]

All excitations *%Spin-Polar ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between excited states. Spin-orbit coupled spin-polarized calculation.
Unit
Shape: [nr excitations including deg, nr excitations including deg]

All excitations *%Spin-Polar ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between excited states. Real and imaginary part. Spin-orbit coupled spin-polarized calculation.
Unit: bohr
Shape: [3, 2, nr excitations including deg, nr excitations including deg]

All excitations *%Spin-Restr ES DIP

Type: float_array
Description: Unrelaxed approximate excited state dipole moments. Spin-orbit coupled spin-restricted calculation.
Unit: bohr
Shape: [3, nr excitations including deg]

All excitations *%Spin-Restr ESES OSC

Type: float_array
Description: Unrelaxed approximate oscillator strengths between excited states. Spin-orbit coupled spin-restricted calculation.
Unit
Shape: [nr excitations including deg, nr excitations including deg]

All excitations *%Spin-Restr ESES TDM

Type: float_array
Description: Unrelaxed approximate transition dipole moments between excited states. Real and imaginary part. Spin-orbit coupled spin-restricted calculation.
Unit: bohr
Shape: [3, 2, nr excitations including deg, nr excitations including deg]

All excitations *%SS energy order index

Type: int_array
Description: Energy order index array Singlet-Singlet excitations.
Shape: [nr Sing-Sing excitations]

All excitations *%ST energy order index

Type: int_array
Description: Energy order index array Singlet-Triplet excitations.
Shape: [nr Sing-Trip excitations]

AMSResults

Section content: Generic results of the ADF evaluation.

AMSResults%AAT_Transpose

Type: float_array
Description: VCD atomic axial tensors (AATs).
Shape: [3, 3, Molecule%nAtoms]

AMSResults%Bonds

Type: subsection
Description: Bond info

AMSResults%Bonds%Atoms

Type: archived_int_array
Description: ?

AMSResults%Bonds%CellShifts

Type: archived_int_array
Description: ?

AMSResults%Bonds%description

Type: string
Description: A string containing a description of how the bond orders were calculated / where they come from

AMSResults%Bonds%hasCellShifts

Type: bool
Description: Whether there are cell shifts (relevant only in case of periodic boundary conditions)

AMSResults%Bonds%Index

Type: archived_int_array
Description: index(i) points to the first element of Atoms, Orders, and CellShifts belonging to bonds from atom ‘i’. Index(1) is always 1, Index(nAtoms+1) is always nBonds + 1

AMSResults%Bonds%Orders

Type: archived_float_array
Description: The bond orders.

AMSResults%BulkModulus

Type: float
Description: The Bulk modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit: hartree/bohr^3

AMSResults%Charges

Type: float_array
Description: Net atomic charges as computed by the engine (for example, the Charges for a water molecule might be [-0.6, 0.3, 0.3]). The method used to compute these atomic charges depends on the engine.
Unit: e
Shape: [Molecule%nAtoms]

AMSResults%DipoleGradients

Type: float_array
Description: Derivative of the dipole moment with respect to nuclear displacements.
Shape: [3, 3, Molecule%nAtoms]

AMSResults%DipoleMoment

Type: float_array
Description: Dipole moment vector (x,y,z)
Unit: e*bohr
Shape: [3]

AMSResults%DipQuadPolarizability

Type: float_array
Description: Electric dipole-quadrupole polarizability. Element order [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].
Unit: a.u.
Shape: [3, 9]

AMSResults%DipQuadPolarizabilityDerivs

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative electric dipole-quadrupole polarizability. Element order [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].
Unit: a.u.
Shape: [3, 9, :]

AMSResults%DipQuadPolarizabilityDerivsImag

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative imaginary part electric dipole-quadrupole polarizability. Element order [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].
Unit: a.u.
Shape: [3, 9, :]

AMSResults%DipQuadPolarizabilityImag

Type: float_array
Description: Imaginary part electric dipole-quadrupole polarizability. Element order [X,Y,Z] [XX,XY,XZ,YX,YY,YZ,ZX,ZY,ZZ].
Unit: a.u.
Shape: [3, 9]

AMSResults%ElasticTensor

Type: float_array
Description: The elastic tensor in Voigt notation (6x6 matrix for 3D periodic systems, 3x3 matrix for 2D periodic systems, 1x1 matrix for 1D periodic systems).
Unit: hartree/bohr^nLatticeVectors
Shape: [:, :]

AMSResults%Energy

Type: float
Description: The energy computed by the engine.
Unit: hartree

AMSResults%fractionalOccupation

Type: bool
Description: Whether of not we have fractionally occupied orbitals (i.e. not all occupations are integer numbers).

AMSResults%Gradients

Type: float_array
Description: The nuclear gradients.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

AMSResults%GSESDerivs

Type: float_array
Description: Thermally averaged ground-to-excited state electronic transition properties?
Shape: [:, 3*Molecule%nAtoms]

AMSResults%GSESEnergies

Type: float_array
Description: Thermally averaged ground-to-excited state electronic transition properties?
Shape: [:]

AMSResults%GSESProperties

Type: float_array
Description: Thermally averaged ground-to-excited state electronic transition properties?
Shape: [:]

AMSResults%Hessian

Type: float_array
Description: The Hessian matrix
Unit: hartree/bohr^2
Shape: [3*Molecule%nAtoms, 3*Molecule%nAtoms]

AMSResults%HOMOEnergy

Type: float_array
Description: Molecular Orbital Info: energy of the HOMO.
Unit: hartree
Shape: [nSpin]

AMSResults%HOMOIndex

Type: int_array
Description: Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the HOMO.
Shape: [nSpin]

AMSResults%HOMOLUMOGap

Type: float_array
Description: Molecular Orbital Info: HOMO-LUMO gap per spin.
Unit: hartree
Shape: [nSpin]

AMSResults%LUMOEnergy

Type: float_array
Description: Molecular Orbital Info: energy of the LUMO.
Unit: hartree
Shape: [nSpin]

AMSResults%LUMOIndex

Type: int_array
Description: Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the LUMO.
Shape: [nSpin]

AMSResults%Molecules

Type: subsection
Description: Molecules

AMSResults%Molecules%AtCount

Type: archived_int_array
Description: shape=(nMolType), Summary: number of atoms per formula.

AMSResults%Molecules%Atoms

Type: archived_int_array
Description: shape=(nAtoms), atoms(index(i):index(i+1)-1) = atom indices of molecule i

AMSResults%Molecules%Count

Type: archived_int_array
Description: Mol count per formula.

AMSResults%Molecules%Formulas

Type: string
Description: Summary: unique molecule formulas

AMSResults%Molecules%Index

Type: archived_int_array
Description: shape=(nMol+1), index(i) = index of the first atom of molecule i in array atoms(:)

AMSResults%Molecules%Type

Type: archived_int_array
Description: shape=(nMol), type of the molecule, reference to the summary arrays below

AMSResults%nOrbitals

Type: int
Description: Molecular Orbital Info: number of orbitals.

AMSResults%nSpin

Type: int
Description: Molecular Orbital Info: number spins (1: spin-restricted or spin-orbit coupling, 2: spin unrestricted).

AMSResults%OpticalRotation

Type: float_array
Description: Optical rotation.
Unit: a.u.
Shape: [9]

AMSResults%OpticalRotationDerivs

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative optical rotation.
Unit: a.u.
Shape: [9, :]

AMSResults%OpticalRotationDerivsImag

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative imaginary part optical rotation.
Unit: a.u.
Shape: [9, :]

AMSResults%OpticalRotationImag

Type: float_array
Description: Imaginary part optical rotation.
Unit: a.u.
Shape: [9]

AMSResults%orbitalEnergies

Type: float_array
Description: Molecular Orbital Info: the orbital energies.
Unit: hartree
Shape: [nOrbitals, nSpin]

AMSResults%orbitalOccupations

Type: float_array
Description: Molecular Orbital Info: the orbital occupation numbers. For spin restricted calculations, the value will be between 0 and 2. For spin unrestricted or spin-orbit coupling the values will be between 0 and 1.
Shape: [nOrbitals, nSpin]

AMSResults%PESPointCharacter

Type: string
Description: The character of a PES point.
Possible values: [‘local minimum’, ‘transition state’, ‘stationary point with >1 negative frequencies’, ‘non-stationary point’]

AMSResults%PoissonRatio

Type: float
Description: The Poisson ratio

AMSResults%Polarizability

Type: float_array
Description: (electric dipole-dipole) Polarizability. Elements order: [XX,XY,YY,XZ,YZ,ZZ].
Unit: a.u.
Shape: [6]

AMSResults%PolarizabilityDerivs

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative (electric dipole-dipole) polarizability. Elements order: [XX,XY,YY,XZ,YZ,ZZ].
Unit: a.u.
Shape: [6, :]

AMSResults%PolarizabilityDerivsImag

Type: float_array
Description: (Cartesian or symmetry-adapted) Nuclear derivative imaginary part (electric dipole-dipole) polarizability. Elements order: [XX,XY,YY,XZ,YZ,ZZ].
Unit: a.u.
Shape: [6, :]

AMSResults%PolarizabilityImag

Type: float_array
Description: Imaginary part (electric dipole-dipole) polarizability. Elements order: [XX,XY,YY,XZ,YZ,ZZ].
Unit: a.u.
Shape: [6]

AMSResults%ShearModulus

Type: float
Description: The Shear modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit: hartree/bohr^3

AMSResults%SmallestHOMOLUMOGap

Type: float
Description: Molecular Orbital Info: the smallest HOMO-LUMO gap irrespective of spin (i.e. min(LUMO) - max(HOMO)).
Unit: hartree

AMSResults%StressTensor

Type: float_array
Description: The clamped-ion stress tensor in Cartesian notation.
Unit: hartree/bohr^nLatticeVectors
Shape: [:, :]

AMSResults%YoungModulus

Type: float
Description: The Young modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit: hartree/bohr^3

AngularBoost

Section content: Both the Becke grid and the Zlm fit grid may boost the angular grid for certain areas.

AngularBoost%boost

Type: bool_array
Description: Whether to use a booster grid per atom.

AOMatrices

Section content: Some matrices on AO

AORESPONSE

Section content: Results of AOResponse calculation

aoresponse_data

Section content: Technical AOresponse data

atens

Section content: Data for spin-orbit unrestricted calculation of ESR A-tensor

Atyp*

Section content: The core (and possibly also valence) radial density and potential of one particular atom type. The radial densities and potentials may be represented as simple tables - a sequence of values for r, the distance to the nucleus, and the corresponding density or potential - or as a piecewise expansion in Chebyshev polynomials over a sequence of intervals (r1,r2). The core density and potential have been constructed from the Frozen Core orbitals, which are defined in the section Core.

Atyp*%ccheb core

Type: float_array
Description: Coefficients of the Chebyshev expansion for the core. All coefficients, for all intervals, are stored contiguously in one linear array. The parts pertaining to a particular interval are determined by using the arrays ncheb.

Atyp*%ccheb val

Type: float_array
Description: Coefficients of the Chebyshev expansion for the valence. All coefficients, for all intervals, are stored contiguously in one linear array. The parts pertaining to a particular interval are determined by using the arrays ncheb.

Atyp*%core den

Type: float_array
Description: The core density on the radial grid
Shape: [nrad]

Atyp*%core den ext

Type: float_array
Description: The core density on the radial grid calculated with Dirac interpolated on standard grid
Shape: [nrad]

Atyp*%core pot

Type: float_array
Description: The core Coulomb potential on the radial grid (including a nuclear term -Qcore/r).
Shape: [nrad]

Atyp*%core pot ext

Type: float_array
Description: The core Coulomb potential on the radial grid (including a nuclear term -Qcore/r) calculated with Dirac interpolated on standard grid
Shape: [nrad]

Atyp*%core totpot ext

Type: float_array
Description: Total KS potential calculated with Dirac interpolated on standard grid.
Shape: [nrad]

Atyp*%ncheb core

Type: int_array
Description: Number of expansion coefficients for each interval (core).
Shape: [nrint core]

Atyp*%ncheb val

Type: int_array
Description: Number of Chebyshev expansion coefficients for each interval.
Shape: [nrint val]

Atyp*%nrad

Type: int
Description: Number of points used in the direct tabular representation of the atomic densities and potentials.

Atyp*%nrad12

Type: int
Description: equals nrad

Atyp*%nrint core

Type: int
Description: Number of intervals for piecewise expansion of the core density in Chebyshev polynomials.

Atyp*%nrint val

Type: int
Description: Number of intervals for piecewise expansion of the valence density in Chebyshev polynomials.

Atyp*%qcore

Type: float
Description: The number of electrons contained in the core density.

Atyp*%qval

Type: float
Description: The number of electrons contained in the valence density.

Atyp*%rfac

Type: float
Description: The multiplication factor of the radial grid.

Atyp*%rmin

Type: float
Description: The first r-value of the table: the radial grid is defined by a first value (rmin), a constant multiplication factor defining rk+1 w.r.t. rk (rfac, see next), and the total nr of points (nrad).

Atyp*%rup core

Type: float_array
Description: Upper bounds of the intervals (core). The lower bound of the first interval is zero.
Shape: [nrint core]

Atyp*%rup val

Type: float_array
Description: Upper bounds of the intervals. The lower bound of the first interval is zero.
Shape: [nrint val]

Atyp*%rx core

Type: float
Description: Maximum r-value for which the core density is non-negligible.

Atyp*%rx val

Type: float
Description: Maximum r-value for which the valence density is non-negligible.

Atyp*%valence den

Type: float_array
Description: The valence density on the radial grid.
Shape: [nrad]

Atyp*%valence pot

Type: float_array
Description: The valence Coulomb potential on the radial grid (including a nuclear term -Qval/r).
Shape: [nrad]

Basis

Section content: Description of the (valence) basis set.

Basis%alf

Type: float_array
Description: Exponential decay factors of the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%alfbas

Type: float_array
Description: The exponential decay parameters of the STO functions in the basis set.
Shape: [nbset]

Basis%basnrm

Type: float_array
Description: Normalization coefficients for the basis sets.
Shape: [nbset]

Basis%bnorm

Type: float_array
Description: Normalization factors for the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%kr

Type: int_array
Description: Powers of r of the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%kx

Type: int_array
Description: Powers of x of the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%ky

Type: int_array
Description: Powers of y of the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%kz

Type: int_array
Description: Powers of z of the nbos Cartesian STO basis functions.
Shape: [nbos]

Basis%lorde

Type: int_array
Description: Maximum of the angular momentum quantum number (l) for all STO basis and fit functions corresponding to that atom type.
Shape: [Geometry%nr of atomtypes]

Basis%lqbas

Type: int_array
Description: Angular momentum quantum number of each basis set. The current implementation of ADF supports only s, p, d, and f basis functions, so the allowed lqbas values are 0, 1, 2, and 3.
Shape: [nbset]

Basis%naos

Type: int
Description: The total number of basis functions, counting all Cartesian polynomials and all copies of the functions on the atoms of the pertaining atom type.

Basis%nbaspt

Type: int_array
Description: Cumulative number of basis sets (see nbset variable, for ‘set’), on a per atom type basis.

Basis%nbos

Type: int
Description: The total number of Cartesian basis functions, not counting the copies of the functions on the different atoms of the atom type: the functions are defined per atom type and are (for nbos) counted only once. Essentially, this means counting all functions with distinct characteristics (apart from their geometrical center.

Basis%nbptr

Type: int_array
Description: Index array of the nbos functions, where the entries are the cumulative numbers of functions.

Basis%nbset

Type: int
Description: The total number of basis ‘sets’, where a ‘set’ here means a Cartesian function set (3 for a p-type function, 6 for a d-type function, and so on),

Basis%norde

Type: int_array
Description: Maximum of the main quantum number for all STO basis and fit functions corresponding to that atom type.
Shape: [Geometry%nr of atomtypes]

Basis%nprta

Type: int_array
Description: nprta(i) contains number of Cartesian basis function i in an ordering in which all Cartesian core orthogonalization functions precede all Cartesian valence functions.
Shape: [naos]

Basis%nqbas

Type: int_array
Description: Main quantum number of each basis set. A 4p function has main quantum number 4.
Shape: [nbset]

BeckeGridConfig

Section content: Configuration used to create the Becke grid.

BeckeGridConfig%angLOrder

Type: int_array
Description: ?.
Shape: [:]

BeckeGridConfig%beckeMapParams

Type: float_array
Description: Mapping parameter per atom.
Shape: [nAtoms]

BeckeGridConfig%includeRadialWeights

Type: bool
Description: Whether or not to include the radial weights. Normally you want this.

BeckeGridConfig%isSymmetryUnique

Type: bool_array
Description: Is an atom symmetry unique?
Shape: [nAtoms]

BeckeGridConfig%minimumRadius

Type: float
Description: To solve the exact singularity a small hard sphere around the nuclei can be used. The partition function starts beyond this radius.

BeckeGridConfig%mpvPartitionCheckSpheres

Type: bool
Description: Whether or not to check the spheres for the MPV partitioning.

BeckeGridConfig%nAtoms

Type: int
Description: Number of atoms.

BeckeGridConfig%nRadPoints

Type: int_array
Description: Number of radial points per atom.
Shape: [nAtoms]

BeckeGridConfig%oper

Type: float_array
Description: Point group part of the symmetry operators.
Shape: [3, 3, :]

BeckeGridConfig%partitionFunThresh

Type: float
Description: Threshold for the partition function.

BeckeGridConfig%qAtoms

Type: float_array
Description: Atomic number per atom.
Shape: [nAtoms]

BeckeGridConfig%quality

Type: string_fixed_length
Description: Quality used.

BeckeGridConfig%transl

Type: float_array
Description: Translational part of the symmetry operators.
Shape: [3, :]

BeckeGridConfig%vectors

Type: float_array
Description: Lattice vectors
Unit: bohr

BeckeGridConfig%xyzAtoms

Type: float_array
Description: Atom coordinates.
Unit: bohr
Shape: [3, nAtoms]

ConstrainedDFT

Section content: Constrained DFT data.

ConstructPotential

Section content: Data related to FDE potential reconstruction.

ConstructPotential_FunctionSet

Section content: Data related to FDE potential reconstruction.

Core

Section content: Description of the auxiliary core functions and core orthogonalization functions.

Core%alfcor

Type: float_array
Description: Alpha values (the exponent in the Slater type-function) for the auxiliary core functions set.
Shape: [ncset]

Core%ccor

Type: float_array
Description: All core coefficients, which expresses the core orbitals in the auxiliary core functions.

Core%cmat

Type: float_array
Description: Overlap matrix between Cartesian core orbitals and Cartesian basis functions. In the list of Cartesian basis functions all Cartesian core orthogonalization functions precede all Cartesian valence basis functions (see array Basis%nprta).
Shape: [ncos, Basis%naos]

Core%cornrm

Type: float_array
Description: Normalization factors for the auxiliary core functions.
Shape: [ncset]

Core%idfcor

Type: int
Description: Integer that indicates whether there are d- and/or f-orbitals in the core. 1=yes, 0=no.

Core%kcos

Type: int
Description: Total number of spherical harmonics core orthogonalization functions, counting 1 d-orbital as 5 functions, and 1 f-orbital as 7 functions.

Core%kinetic_energy

Type: float
Description: Kinetic energy of the core orbitals.

Core%lqcor

Type: int_array
Description: Angular momentum quantum numbers (l-value) for the auxiliary core functions set.
Shape: [ncset]

Core%nccpt

Type: int_array
Description: Index array. 1 + cumulative number of Cartesian core orthogonalization functions.
Shape: [Geometry%ntyp+1]

Core%ncorpt

Type: int_array
Description: Index array. 1 + cumulative number of auxiliary core functions set.
Shape: [Geometry%ntyp+1]

Core%ncos

Type: int
Description: Total number of Cartesian core orthogonalization functions.

Core%ncptr

Type: int_array
Description: Index array. 1 + cumulative number of Cartesian auxiliary core functions.
Shape: [Geometry%ntyp+1]

Core%ncset

Type: int
Description: The total number of auxiliary core functions set.

Core%nd

Type: int
Description: Total number of d-type auxiliary core functions set.

Core%ndd

Type: int
Description: Equals nd

Core%ndfun

Type: int_array
Description: Array of indices of d-orbital Cartesian core orthogonalization functions (the last of the Cartesian subset of size 6) in an ordering in which all Cartesian core orthogonalization functions precede all Cartesian valence functions (see array Basis%nprta). Equals Size ndd+1. Last element is 0.

Core%ndorb

Type: int_array
Description: Array of indices of d-orbital Cartesian core orthogonalization functions (the first of the Cartesian subset of size 6) in an ordering in which all Cartesian core orthogonalization functions precede all Cartesian valence functions (see array Basis%nprta). Size nd+1. Last element is 0.

Core%nf

Type: int
Description: Total number of f-type auxiliary core functions set.

Core%nff

Type: int
Description: Equals nf

Core%nffun

Type: int_array
Description: Array of indices of f-orbital Cartesian core orthogonalization functions (the last of the Cartesian subset of size 10) in an ordering in which all Cartesian core orthogonalization functions precede all Cartesian valence functions (see array Basis%nprta). Size nff+1. Last element is 0.

Core%nforb

Type: int_array
Description: Array of indices of f-orbital Cartesian core orthogonalization functions (the first of the Cartesian subset of size 10) in an ordering in which all Cartesian core orthogonalization functions precede all Cartesian valence functions (see array Basis%nprta). Size nf+1. Last element is 0.

Core%npos

Type: int_array
Description: Index for each atom where core data can be found on TAPE12 file created with Dirac.
Shape: [Geometry%nnuc]

Core%nqcor

Type: int_array
Description: Main quantum numbers (n-value) for the auxiliary core functions set.
Shape: [ncset]

Core%nrcorb

Type: int_array
Description: The number of frozen core orbitals per l-value and atom type.
Shape: [4, Geometry%ntyp]

Core%nrcset

Type: int_array
Description: The number of auxiliary core functions set per l-value and atom type.
Shape: [4, Geometry%ntyp]

Core%s

Type: float_array
Description: Overlap matrix between spherical harmonics core orbitals and spherical harmonics core orthogonalization functions.
Shape: [kcos, kcos]

COSMO

Section content: COSMO solvation model related data.

COSMO%Area

Type: float
Description: COSMO cavity surface area.
Unit: bohr^2

COSMO%Atom Coordinates

Type: float_array
Description: Atom coordinates.
Unit: angstrom
Shape: [3, Number of Atoms]

COSMO%Atom COSMO Radii

Type: float_array
Description: Atom COSMO radii.
Unit: bohr
Shape: [Number of Atoms]

COSMO%Atom Type

Type: lchar_string_array
Description: Atom type names.
Shape: [Number of Atoms]

COSMO%Bond Energy

Type: float
Description: Bond energy (including COSMO).
Unit: hartree

COSMO%Gas Phase Bond Energy

Type: float
Description: Gas phase bond energy
Unit: hartree

COSMO%Number of Atoms

Type: int
Description: Number of atoms.

COSMO%Number of Segments

Type: int
Description: Number of segments (number of COSMO surface points).

COSMO%Segment Area

Type: float_array
Description: COSMO surface point area.
Unit: angstrom^2
Shape: [Number of Segments]

COSMO%Segment Atom

Type: int_array
Description: Atom associated with COSMO surface point.
Shape: [Number of Segments]

COSMO%Segment Charge

Type: float_array
Description: COSMO surface point charge.
Unit: e
Shape: [Number of Segments]

COSMO%Segment Charge Density

Type: float_array
Description: COSMO surface point charge density.
Unit: e/angstrom^2
Shape: [Number of Segments]

COSMO%Segment Coordinates

Type: float_array
Description: COSMO surface point coordinates.
Unit: bohr
Shape: [Number of Segments, 3]

COSMO%Segment Potential

Type: float_array
Description: COSMO surface point solute potential (angstrom length scale).
Shape: [Number of Segments]

COSMO%Volume

Type: float
Description: COSMO cavity volume.
Unit: bohr^3

CSMRSP

Section content: COSMO response data.

CurrentMatrix

Section content: Current response data.

DIMQM

Section content: Data related to the DIM/QM procedure.

Dipole velocity matrix

Section content: Dipole velocity matrix.

EgoData

Section content: Data for the EGO (excited states gradients) procedure.

Elec multipole ints OCCOCC

Section content: Data for XES.

Elec multipole ints OCCVIR

Section content: Data for XAS.

ElstatEmbed

Section content: The electrostatic embedding (i.e. point charges, electric field, …) used in the ADF calculation.

ElstatEmbed%eeAttachTo

Type: archived_int_array
Description: A multipole may be attached to an atom. This influences the energy gradient.

ElstatEmbed%eeChargeWidth

Type: float
Description: If charge broadening was used for external charges, this represents the width of the charge distribution

ElstatEmbed%eeEField

Type: float_array
Description: The external homogeneous electric field
Unit: hartree/(e*bohr)
Shape: [3]

ElstatEmbed%eeLatticeVectors

Type: archived_float_array
Description: The lattice vectors used for the external point- or multipole- charges
Unit: bohr

ElstatEmbed%eeMultipoles

Type: archived_float_array
Description: The multiple charges.
Unit: bohr

ElstatEmbed%eenMulti

Type: int
Description: The number of multipoles.

ElstatEmbed%eeUseChargeBroadening

Type: bool
Description: Whether or not the external charges are point-like or broadened

ElstatEmbed%eeXYZ

Type: archived_float_array
Description: The position of the external point- or multipole- charges
Unit: bohr

Energy

Section content: Energy terms related to energy decomposition analysis.

Energy%Bond Energy

Type: float
Description: Total bonding energy, same as the ‘SCF Bond Energy’ variable.
Unit: hartree

Energy%Corr. due to Orthogonalization

Type: float
Description: For analysis purposes, the concept of ‘orthogonalized fragments’ has been introduced and the bonding energy is split in a part that describes the difference between the sum-of-fragments situation and the orthogonalized-fragments density at the one hand, and the SCF relaxation (from the orthogonalized fragments density) at the other. Both terms contain a first order fit correction term. The result of adding the two parts is not identical to computing the total bonding energy directly and applying the first order correction to that approach. The difference is given by this term, which therefore corrects for the additional second order fit errors caused by using the orthogonalized fragments split-up.
Unit: hartree

Energy%Dispersion Energy

Type: float
Description: Dispersion energy.
Unit: hartree

Energy%Ebond due to Efield

Type: float
Description: Bond energy term due to any homogeneous electric field.
Unit: hartree

Energy%Electrostatic Energy

Type: float
Description: Electrostatic Energy.
Unit: hartree

Energy%Electrostatic Interaction

Type: float
Description: The electrostatic interaction energy including any first order fit correction (if computed from the fit density).
Unit: hartree

Energy%Elstat FitCorrection

Type: float
Description: The first-order correction to the electrostatic interaction term (putting the fragments together, without any relaxation of Pauli orthogonalization), for the error in the Coulomb energy due to the fit incompleteness.
Unit: hartree

Energy%Elstat Interaction

Type: float
Description: Elstat interaction.
Unit: hartree

Energy%Excited State Bond Energy

Type: float
Description: Excited State Bond Energy.
Unit: hartree

Energy%HF Exen Ort

Type: float
Description: HF exchange energy using orthonormalized orbitals.
Unit: hartree

Energy%HF Exen SCF

Type: float
Description: HF exchange energy using SCF orbitals.
Unit: hartree

Energy%HF SO Exen SCF

Type: float
Description: HF exchange energy using SCF orbitals related to spin-orbit coupling.
Unit: hartree

Energy%HF SOU Exen SCF

Type: float
Description: HF exchange energy using SCF orbitals related to open shell spin-orbit coupling.
Unit: hartree

Energy%Hybrid Exen Ort

Type: float
Description: HF exchange part hybrid exchange energy using orthonormalized orbitals.
Unit: hartree

Energy%Hybrid Exen SCF

Type: float
Description: HF exchange part hybrid exchange energy using SCF orbitals.
Unit: hartree

Energy%Hybrid SO Exen SCF

Type: float
Description: HF exchange part hybrid exchange energy using SCF orbitals related to spin-orbit coupling.
Unit: hartree

Energy%Hybrid SOU Exen SCF

Type: float
Description: HF exchange part hybrid exchange energy using SCF orbitals related to open shell spin-orbit coupling.
Unit: hartree

Energy%Kinetic Energy

Type: float
Description: Kinetic energy part of bonding energy.
Unit: hartree

Energy%MP2 energy

Type: float
Description: MP2 energy.
Unit: hartree

Energy%Orb.Int. *

Type

float

Description

stands for one of the irreps of the point group symmetry. The value gives the orbital interaction (SCF relaxation) term for that symmetry representation.

Unit

hartree

Energy%Orb.Int. Efield

Type: float
Description: The contribution to the SCF relaxation energy (orbital interactions) due to any electric field.
Unit: hartree

Energy%Orb.Int. FitCorrection

Type: float
Description: The first-order correction to the electrostatic interaction term in the SCF relaxation energy (Orbital Interactions), for the error in the Coulomb energy due to the fit incompleteness. This term is not printed (anymore) separately, but incorporated in the symmetry-specific interaction terms.
Unit: hartree

Energy%Orb.Int. Total

Type: float
Description: The total orbital interaction energy.
Unit: hartree

Energy%Orb.Int. TSCorrection (LDA)

Type: float
Description: The difference between the representation-specific orbital interaction terms added, and a straightforward computation of the SCF relaxation energy is the result of the neglect of higher order terms in the Taylor expansion that underlies the ‘Transition State’ method. This difference, therefore, corrects exactly this neglect. It is not printed separately anymore in the output, but incorporated in (distributed over) the representation-specific orbital interaction terms. LDA part.
Unit: hartree

Energy%Orb.Int. TSCorrection (NL)

Type: float
Description: Similar as Orb.Int. TSCorrection (LDA), but then for GGA part.
Unit: hartree

Energy%Pauli Coulomb

Type: float
Description: Coulomb energy term in the Pauli exchange interaction energy.
Unit: hartree

Energy%Pauli Efield

Type: float
Description: The contribution to the Pauli interaction energy due to any electric field.
Unit: hartree

Energy%Pauli FitCorrection

Type: float
Description: The first-order correction to the Pauli exchange interaction term, for the error in the Coulomb energy due to the fit incompleteness. This correction term is not printed in the output file but included in the Pauli interaction term.
Unit: hartree

Energy%Pauli Kinetic

Type: float
Description: Kinetic energy term in the Pauli exchange interaction energy.
Unit: hartree

Energy%Pauli Kinetic+Coulomb

Type: float
Description: Sum of the kinetic and Coulomb terms in the Pauli exchange interaction energy.
Unit: hartree

Energy%Pauli Total

Type: float
Description: The Pauli exchange (orbital orthogonalization) interaction energy.
Unit: hartree

Energy%Pauli TS Correction (LDA)

Type: float
Description: Correction to the ‘Transition State’ method to compute terms in the bonding energy, in this case the Pauli exchange energy term. The Pauli TS Correction is not separately printed in the standard output file, but included in the Pauli interaction term.
Unit: hartree

Energy%post-SCF Orb.Int. Correlation

Type: float
Description: post-SCF orbital interaction Correlation energy.
Unit: hartree

Energy%post-SCF Orb.Int. Exchange

Type: float
Description: post-SCF orbital interaction Exchange energy.
Unit: hartree

Energy%post-SCF Pauli Correlation

Type: float
Description: post-SCF Pauli Correlation energy.
Unit: hartree

Energy%post-SCF Pauli Exchange

Type: float
Description: post-SCF Pauli Exchange energy.
Unit: hartree

Energy%RPA energy

Type: float
Description: RPA energy.
Unit: hartree

Energy%SCF Bond Energy

Type: float
Description: Total bonding energy.
Unit: hartree

Energy%Solvation Energy (cd)

Type: float
Description: COSMO Solvation Energy (cd).
Unit: hartree

Energy%Solvation Energy (el)

Type: float
Description: COSMO Solvation Energy (el).
Unit: hartree

Energy%Solvation Energy (Gcds)

Type: float
Description: SM12 Solvation Energy (Gcds).
Unit: hartree

Energy%Solvation Energy (Gp)

Type: float
Description: SM12 Solvation Energy (Gp).
Unit: hartree

Energy%Steric Total

Type: float
Description: The total steric interaction energy, consisting of the electrostatic and the Pauli interactions.
Unit: hartree

Energy%SumFragmentsSCF FitCorrection

Type: float
Description: The ‘true’ first order fit correction for the complete bonding energy, resulting from a direct calculation that takes the sum-of-fragments as starting point and the SCF as final situation, without the intermediate step of orthogonalized fragments.
Unit: hartree

Energy%Total BE without XC

Type: float
Description: Total bonding energy without XC energy.
Unit: hartree

Energy%Total BE without XC and Disp

Type: float
Description: Total bonding energy without XC energy and without Dispersion energy.
Unit: hartree

Energy%XC energies

Type: float_array
Description: exchange-correlation energies of various charge densities: first index: 1=exchange term, 2=correlation term second index: 1=lda tern, 2=gga term third index: 1=energy of fragments (summed over fragments), 2=energy of sum-of-fragments density, 3=energy of orthogonalized fragments, 4=SCF.
Unit: hartree
Shape: [2, 2, 4]

Energy%XC Energy

Type: float
Description: XC energy
Unit: hartree

Energy%XC SOU spin-polarization energy

Type: float_array
Description: part of XC energy contributions in case of open shell spin-orbit coupling.
Unit: hartree
Shape: [2, 2]

ETS

Section content: Data used for the energy decomposition scheme (EDA), mostly related to core orbitals. ETS is the Extended Transition State method.

Excitations SO *

Section content: Spin-orbit excitations for a given irrep

Excitations SO *%coef_Trans #{ExcitationNumber}

Type: float_array
Description: Transition density fit coefficients in case of STOFIT.

Excitations SO *%contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in single-orbital transitions.
Shape: [nr of contributions #{ExcitationNumber}]

Excitations SO *%contr index #{ExcitationNumber}

Type: int_array
Description: Indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations SO *%contr irep index #{ExcitationNumber}

Type: int_array
Description: Symmetry indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations SO *%contr slab #

Type: lchar_string_array
Description: Spin symmetry label for each contribution. Size [nr of contributions #].

Excitations SO *%ct_at_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT_AT: an atomic distance criterion is used, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations SO *%ct_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT: fragment based, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations SO *%CV2DFT excenergies

Type: float_array
Description: CV(2)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SO *%Degeneracy

Type: int_array
Description: MCD related data related to degeneracy of excited states.
Shape: [nr of excenergies]

Excitations SO *%electronic couplings

Type: float_array
Description: Electronic couplings calculated localized excitation energies.
Shape: [nr of localized excenergies, nr of localized excenergies]

Excitations SO *%excenergies

Type: float_array
Description: Excitation energies.
Unit: hartree
Shape: [nr of excenergies]

Excitations SO *%gradient #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (input order).
Shape: [3, Molecule%nAtoms]

Excitations SO *%Gradients_CART #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (internal order).
Shape: [3, Molecule%nAtoms]

Excitations SO *%index in all localized

Type: int_array
Description: Index array for one type of localized excitations in list of all localized excitations with the same irrep.
Shape: [nr of excenergies]

Excitations SO *%lambda_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer diagnostic overlap quantity LAMBDA, based on Peach, Tozer, et al. A smaller value means more charge transfer character.

Excitations SO *%localized excenergies

Type: float_array
Description: Localized excitation energies.
Shape: [nr of localized excenergies]

Excitations SO *%magnetic trans dip

Type: float_array
Description: Magnetic transition dipole moment.
Shape: [3, nr of excenergies]

Excitations SO *%nr of contributions #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in single-orbital transitions.

Excitations SO *%nr of densities

Type: int
Description: Number of single-orbital transitions.

Excitations SO *%nr of excenergies

Type: int
Description: Number of calculated excitation energies.

Excitations SO *%nr of localized excenergies

Type: int
Description: Number of calculated localized excitation energies.

Excitations SO *%nr of NTOs #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in NTO transitions.

Excitations SO *%NTO #{NTOindex} occ #{ExcitationNumber}

Type: float_array
Description: Occupied natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations SO *%NTO #{NTOindex} virt #{ExcitationNumber}

Type: float_array
Description: Virtual natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations SO *%NTO contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in NTO transitions.
Shape: [nr of NTOs #{ExcitationNumber}]

Excitations SO *%oscillator strengths

Type: float_array
Description: Oscillator strengths for absorption on ground state to excited state.
Unit
Shape: [nr of excenergies]

Excitations SO *%R-CVnDFT excenergies

Type: float_array
Description: R-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SO *%rhe_pl #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Plasser, Lischka, et al.

Excitations SO *%rhe_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Guido, Adamo, et al.

Excitations SO *%rotatory strengths

Type: float_array
Description: Rotatory strengths.
Shape: [nr of excenergies]

Excitations SO *%SCF-CVnDFT excenergies

Type: float_array
Description: SCF-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SO *%SOmat-I

Type: float_array
Description: Imaginary part spin-orbit matrix in case of perturbative inclusion of spin-orbit coupling. Packed matrix.
Unit: hartree

Excitations SO *%SOmat-R

Type: float_array
Description: Real part spin-orbit matrix in case of perturbative inclusion of spin-orbit coupling in the basis of solutions without spin-orbit coupling. On the diagonal the excitation energy without spin-orbit coupling is added. Packed matrix.
Unit: hartree

Excitations SO *%symmetry label

Type: string
Description: Double group symmetry label.

Excitations SO *%transition dipole moments

Type: float_array
Description: Transition dipole moment between ground state and excited state.
Unit: bohr
Shape: [3, nr of excenergies]

Excitations SO *%transition dipoles dip-vel

Type: float_array
Description: Velocity formula used for calculated transition dipole moment between ground state and excited state.
Shape: [3, nr of excenergies]

Excitations SS *

Section content: Singlet-Singlet excitations for a given irrep.

Excitations SS *%coef_Trans #{ExcitationNumber}

Type: float_array
Description: Transition density fit coefficients in case of STOFIT.

Excitations SS *%contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in single-orbital transitions.
Shape: [nr of contributions #{ExcitationNumber}]

Excitations SS *%contr index #{ExcitationNumber}

Type: int_array
Description: Indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations SS *%contr irep index #{ExcitationNumber}

Type: int_array
Description: Symmetry indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations SS *%contr spin #{ExcitationNumber}

Type: int_array
Description: Integer related to spin symmetry of contribution.
Shape: [nr of contributions #{ExcitationNumber}, 2]

Excitations SS *%contr transdip #{ExcitationNumber}

Type: float_array
Description: Contribution to transition dipole moment.
Shape: [3, nr of contributions #{ExcitationNumber}]

Excitations SS *%ct_at_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT_AT: an atomic distance criterion is used, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations SS *%ct_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT: fragment based, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations SS *%CV2DFT excenergies

Type: float_array
Description: CV(2)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SS *%Degeneracy

Type: int_array
Description: MCD related data related to degeneracy of excited states.
Shape: [nr of excenergies]

Excitations SS *%eigenvector #{ExcitationNumber}

Type: float_array
Description: Excited state eigenvector expressed in single-orbital transitions.

Excitations SS *%electronic couplings

Type: float_array
Description: Electronic couplings calculated localized excitation energies.
Shape: [nr of localized excenergies, nr of localized excenergies]

Excitations SS *%excenergies

Type: float_array
Description: Excitation energies.
Unit: hartree
Shape: [nr of excenergies]

Excitations SS *%Exctyp *

Type: int_array
Description: Excited state type vector expressed in symmetry adapted single-orbital transitions.
Shape: [nr of densities]

Excitations SS *%F Vectors *

Type: float_array
Description: Excited state eigenvector expressed in symmetry adapted single-orbital transitions.
Shape: [nr of densities]

Excitations SS *%gradient #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (input order).
Shape: [3, Molecule%nAtoms]

Excitations SS *%Gradients_CART #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (internal order).
Shape: [3, Molecule%nAtoms]

Excitations SS *%index in all localized

Type: int_array
Description: Index array for one type of localized excitations in list of all localized excitations with the same irrep.
Shape: [nr of excenergies]

Excitations SS *%lambda_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer diagnostic overlap quantity LAMBDA, based on Peach, Tozer, et al. A smaller value means more charge transfer character.

Excitations SS *%left eigenvector #{ExcitationNumber}

Type: float_array
Description: Excited state eigenvector (X-Y) expressed in single-orbital transitions.

Excitations SS *%localized excenergies

Type: float_array
Description: Localized excitation energies.
Shape: [nr of localized excenergies]

Excitations SS *%magnetic trans dip

Type: float_array
Description: Magnetic transition dipole moment.
Shape: [3, nr of excenergies]

Excitations SS *%nr of contributions #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in single-orbital transitions.

Excitations SS *%nr of densities

Type: int
Description: Number of single-orbital transitions.

Excitations SS *%nr of excenergies

Type: int
Description: Number of calculated excitation energies.

Excitations SS *%nr of localized excenergies

Type: int
Description: Number of calculated localized excitation energies.

Excitations SS *%nr of NTOs #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in NTO transitions.

Excitations SS *%NTO #{NTOindex} occ #{ExcitationNumber}

Type: float_array
Description: Occupied natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations SS *%NTO #{NTOindex} virt #{ExcitationNumber}

Type: float_array
Description: Virtual natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations SS *%NTO contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in NTO transitions.
Shape: [nr of NTOs #{ExcitationNumber}]

Excitations SS *%oscillator strengths

Type: float_array
Description: Oscillator strengths for absorption on ground state to excited state.
Unit
Shape: [nr of excenergies]

Excitations SS *%R-CVnDFT excenergies

Type: float_array
Description: R-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SS *%rhe_pl #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Plasser, Lischka, et al.

Excitations SS *%rhe_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Guido, Adamo, et al.

Excitations SS *%rotatory strengths

Type: float_array
Description: Rotatory strengths.
Shape: [nr of excenergies]

Excitations SS *%SCF-CVnDFT excenergies

Type: float_array
Description: SCF-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations SS *%transition dipole moments

Type: float_array
Description: Transition dipole moment between ground state and excited state.
Unit: bohr
Shape: [3, nr of excenergies]

Excitations SS *%transition dipoles dip-vel

Type: float_array
Description: Velocity formula used for calculated transition dipole moment between ground state and excited state.
Shape: [3, nr of excenergies]

Excitations SS *%unrelaxed dipole moments

Type: float_array
Description: Unrelaxed dipole moments of the excited state.
Shape: [3, nr of excenergies]

Excitations ST *

Section content: Singlet-Triplet excitations for a given irrep.

Excitations ST *%coef_Trans #{ExcitationNumber}

Type: float_array
Description: Transition density fit coefficients in case of STOFIT.

Excitations ST *%contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in single-orbital transitions.
Shape: [nr of contributions #{ExcitationNumber}]

Excitations ST *%contr index #{ExcitationNumber}

Type: int_array
Description: Indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations ST *%contr irep index #{ExcitationNumber}

Type: int_array
Description: Symmetry indices of the occupied and virtual orbital (spinor) of the single-orbital transition for which the excited state vector has large contributions.
Shape: [nr of contributions #{ExcitationNumber}, :]

Excitations ST *%contr spin #{ExcitationNumber}

Type: int_array
Description: Integer related to spin symmetry of contribution.
Shape: [nr of contributions #{ExcitationNumber}, 2]

Excitations ST *%contr transdip #{ExcitationNumber}

Type: float_array
Description: Contribution to transition dipole moment.
Shape: [3, nr of contributions #{ExcitationNumber}]

Excitations ST *%ct_at_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT_AT: an atomic distance criterion is used, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations ST *%ct_pl #{ExcitationNumber}

Type: float
Description: Charge transfer descriptor CT: fragment based, based on Plasser, Lischka, et al. A larger value means more charge transfer character.

Excitations ST *%CV2DFT excenergies

Type: float_array
Description: CV(2)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations ST *%Degeneracy

Type: int_array
Description: MCD related data related to degeneracy of excited states.
Shape: [nr of excenergies]

Excitations ST *%eigenvector #{ExcitationNumber}

Type: float_array
Description: Excited state eigenvector expressed in single-orbital transitions.

Excitations ST *%electronic couplings

Type: float_array
Description: Electronic couplings calculated localized excitation energies.
Shape: [nr of localized excenergies, nr of localized excenergies]

Excitations ST *%excenergies

Type: float_array
Description: Excitation energies.
Unit: hartree
Shape: [nr of excenergies]

Excitations ST *%Exctyp *

Type: int_array
Description: Excited state type vector expressed in symmetry adapted single-orbital transitions.
Shape: [nr of densities]

Excitations ST *%F Vectors *

Type: float_array
Description: Excited state eigenvector expressed in symmetry adapted single-orbital transitions.
Shape: [nr of densities]

Excitations ST *%gradient #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (input order).
Shape: [3, Molecule%nAtoms]

Excitations ST *%Gradients_CART #{ExcitationNumber}

Type: float_array
Description: Excited state gradients (internal order).
Shape: [3, Molecule%nAtoms]

Excitations ST *%index in all localized

Type: int_array
Description: Index array for one type of localized excitations in list of all localized excitations with the same irrep.
Shape: [nr of excenergies]

Excitations ST *%lambda_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer diagnostic overlap quantity LAMBDA, based on Peach, Tozer, et al. A smaller value means more charge transfer character.

Excitations ST *%left eigenvector #{ExcitationNumber}

Type: float_array
Description: Excited state eigenvector (X-Y) expressed in single-orbital transitions.

Excitations ST *%localized excenergies

Type: float_array
Description: Localized excitation energies.
Shape: [nr of localized excenergies]

Excitations ST *%magnetic trans dip

Type: float_array
Description: Magnetic transition dipole moment.
Shape: [3, nr of excenergies]

Excitations ST *%nr of contributions #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in single-orbital transitions.

Excitations ST *%nr of densities

Type: int
Description: Number of single-orbital transitions.

Excitations ST *%nr of excenergies

Type: int
Description: Number of calculated excitation energies.

Excitations ST *%nr of localized excenergies

Type: int
Description: Number of calculated localized excitation energies.

Excitations ST *%nr of NTOs #{ExcitationNumber}

Type: int
Description: Number of large contributions excited state vector expressed in NTO transitions.

Excitations ST *%NTO #{NTOindex} occ #{ExcitationNumber}

Type: float_array
Description: Occupied natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations ST *%NTO #{NTOindex} virt #{ExcitationNumber}

Type: float_array
Description: Virtual natural transition orbital (NTO) expressed in Cartesian basis functions (BAS). In case of spinor [Re alpha,Re beta,Im alpha,Im beta].
Shape: [Basis%naos, :]

Excitations ST *%NTO contr #{ExcitationNumber}

Type: float_array
Description: Large contributions excited state vector expressed in NTO transitions.
Shape: [nr of NTOs #{ExcitationNumber}]

Excitations ST *%oscillator strengths

Type: float_array
Description: Oscillator strengths for absorption on ground state to excited state.
Unit
Shape: [nr of excenergies]

Excitations ST *%R-CVnDFT excenergies

Type: float_array
Description: R-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations ST *%rhe_pl #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Plasser, Lischka, et al.

Excitations ST *%rhe_pt #{ExcitationNumber}

Type: float
Description: Charge-transfer descriptor R_HE: hole-electron distance based on Guido, Adamo, et al.

Excitations ST *%rotatory strengths

Type: float_array
Description: Rotatory strengths.
Shape: [nr of excenergies]

Excitations ST *%SCF-CVnDFT excenergies

Type: float_array
Description: SCF-CV(n)-DFT excitation energies.
Shape: [nr of excenergies]

Excitations ST *%transition dipole moments

Type: float_array
Description: Transition dipole moment between ground state and excited state.
Unit: bohr
Shape: [3, nr of excenergies]

Excitations ST *%transition dipoles dip-vel

Type: float_array
Description: Velocity formula used for calculated transition dipole moment between ground state and excited state.
Shape: [3, nr of excenergies]

Excitations ST *%unrelaxed dipole moments

Type: float_array
Description: Unrelaxed dipole moments of the excited state.
Shape: [3, nr of excenergies]

FDE Energy

Section content: FDE Related data.

FDEIntegrals

Section content: FDE Related data.

Fit

Section content: Fit functions data for the STO fit procedure.

FitCoefficients

Section content: Fit coefficients for STO fit procedure

FitFit

Section content: Data for polTDDFT.

FQQM

Section content: Data related to QM/FQ

FQQM%chemical hardnesses

Type: float_array
Description: ?

FQQM%electronegativities

Type: float_array
Description: ?

FQQM%external xyz

Type: float_array
Description: ?

FQQM%fqind

Type: float_array
Description: ?

FQQM%fqind_r

Type: float_array
Description: ?

FQQM%group names

Type: string
Description: ?

FQQM%group num

Type: int_array
Description: ?

FQQM%n atoms per mol

Type: int_array
Description: ?

FQQM%n mol index

Type: int_array
Description: ?

FQQM%name

Type: string
Description: ?

FQQM%total charges

Type: float_array
Description: ?

FQQM%type index

Type: int_array
Description: ?

FQQM%type name

Type: string
Description: ?

Fragdepend

Section content: Information regarding almost linear dependent orbitals which are removed from fragments.

Fragments

Section content: May contain variable Pmat_SumFrag written as packed reals.

Freq

Section content: Internal ADF data concerning frequencies. Use AMSResults data.

Freq%DipoleDerivatives_RAW

Type: float_array
Description: Internal ADF data concerning dipole derivatives. Use AMSResults data.

Freq Symmetry

Section content: Symmetry information for frequencies…?

Ftyp*

Section content: Fragment type data.

General

Section content: General information about the ADF calculation.

General%account

Type: string
Description: Name of the account from the license

General%doublehybrid

Type: string
Description: Double hybrid XC functional used in the calculation

General%electrons

Type: float
Description: Number of (valence) electrons in the calculation. Note that this is not necessarily the same as what may consider, chemically, as the valence space. Rather, it equals the total number of electrons in the calculation minus the electrons in the frozen core orbitals

General%engine input

Type: string
Description: The text input of the engine.

General%engine messages

Type: string
Description: Message from the engine. In case the engine fails to solves, this may contains extra information on why.

General%file-ident

Type: string
Description: The file type identifier, e.g. RKF, RUNKF, TAPE21…

General%ggaen

Type: string
Description: GGA density functional part for ENERGY

General%ggapot

Type: string
Description: GGA potential used.

General%ggapotfd

Type: string
Description: FDE GGA potential used in kinetic energy approximant

General%hybrid

Type: string
Description: Hybrid XC functional used.

General%iopcor

Type: int
Description: Deprecated.

General%iopnuc

Type: int
Description: Nuclear model used. 1: point charge nucleus, 2: Uniform Sphere nucleus, 3: Gaussian nucleus model.

General%ioprel

Type: int
Description: Integer code for relativistic option used. 0: non-relativistic, 1: scalar Pauli + sum of frozen core pot., 3: scalar ZORA + MAPA, 4: scalar ZORA + full pot. (not supported anymore), 5: scalar ZORA + APA (Band), 6: scalar X2C + MAPA, 7: scalar X2C ZORA + MAPA, 11: spin-orbit Pauli + sum of frozen core pot., 13: spin-orbit ZORA + MAPA, 14: spin-orbit ZORA + full pot. (not supported anymore), 15: spin-orbit ZORA + APA (Band), 16: spin-orbit X2C + MAPA, 17: spin-orbit X2C ZORA + MAPA

General%isounr

Type: int
Description: Integer code for how to treat the spin in the xc functional with spin-orbit coupling.

General%itnad

Type: int
Description: FDE integer used in kinetic energy approximant

General%jobid

Type: int
Description: Unique identifier for the job.

General%lcjcorr

Type: bool
Description: FDE use long-distance correction in kinetic energy approximant

General%ldaen

Type: int
Description: Integer code for type of local XC energy.

General%ldapot

Type: int
Description: Integer code for type of local XC potential.

General%ldapot_fde

Type: int
Description: FDE Integer code for type of local XC functional used in kinetic energy approximant

General%ldoublehybrid

Type: bool
Description: Whether a double hybrid XC functional was used in the calculation.

General%lfrozend

Type: bool
Description: Whether Frozen Density Embedding (FDE) is used.

General%lhybrid

Type: bool
Description: Whether a hybrid functional was used in the calculation.

General%lunrfrag

Type: bool
Description: Whether real unrestricted fragments were used.

General%Molecular_Weight

Type: float
Description: The molecular weight of the molecule.
Unit: dalton

General%nspin

Type: int
Description: Number of ‘spins’ in the calculation. 1: spin-restricted calculation, 2: spin-unrestricted calculation.
Possible values: [1, 2]

General%nspinf

Type: int
Description: Same as nspin but for a fragment. In case of FRAGOCCUPATIONS nspinf = 2.

General%program

Type: string
Description: The name of the program/engine that generated this kf file.

General%release

Type: string
Description: The version of the program that generated this kf file (including svn revision number and date).

General%runtype

Type: string
Description: Run type for ADF calculation. ‘CREATE’ in the create run of an atom, otherwise ‘SINGLE POINT’.

General%scfmod

Type: string
Description: String indicating whether SCF converged (moderately) or not.

General%termination status

Type: string
Description: The termination status. Possible values: ‘NORMAL TERMINATION’, ‘NORMAL TERMINATION with warnings’, ‘NORMAL TERMINATION with errors’, ‘ERROR’, ‘IN PROGRESS’.

General%title

Type: string
Description: Title of the calculation.

General%uid

Type: string
Description: SCM User ID

General%unit of angle

Type: float
Description: Deprecated: conversion factor for unit of angle

General%unit of length

Type: float
Description: Deprecated: conversion factor for unit of length

General%use_libxc

Type: bool
Description: Whether the LIBXC library was used.

General%use_xcfun

Type: bool
Description: Whether XCFUN automatic differentiation to generate functional and derivatives is used.

General%use_xcfun_fde_nadxc

Type: bool
Description: FDE XCfun is used in kinetic energy approximant

General%user input

Type: string
Description: User input ADF part.

General%version

Type: int
Description: Version number?

General%xcpare

Type: float
Description: Parameter for X-alpha (only relevant for X-alpha) energy evaluation

General%xcparv

Type: float
Description: Parameter for X-alpha (only relevant for X-alpha) potential

General%xcparv_fde

Type: float
Description: FDE parameter for X-alpha used in kinetic energy approximant

GenptData

Section content: Data related to grid generation for the auxiliary programs. Technical.

Geometry

Section content: The geometry of the system. Note: ADF internally sorts the atoms in what is referred to as ‘internal order’ (as opposed to ‘input order’, which is the order in which atoms were specified in the input). Atomic arrays in this section are (unless otherwise specified) stored in ‘internal order’. The variable ‘atom order index’ contains the mapping from ‘input order’ to ‘internal order’ (and viceversa).

Geometry%atom order index

Type: int_array
Description: Mapping from input order to internal order. atom order index(:,1): input atom order –> internal atom order; atom order index(:,2) is the inverse.
Shape: [nr of atoms, 2]

Geometry%Atomic Distances

Type: float_array
Description: Inter-atomic distances between the atoms, shape: [0:nr of atoms, 0:nr of atoms]. The elements (iAtom,jAtom) are the interatomic distances between the two atoms (the index of the first atom being 1). The elements (0,k), (k,0): nearest neighbor for atom k. The element (0,0) is the overall smallest interatomic distance.
Shape: [nr of atoms+1, nr of atoms+1]

Geometry%atomtype

Type: lchar_string_array
Description: Atom type names.
Shape: [nr of atomtypes]

Geometry%atomtype effective charge

Type: float_array
Description: Effective charge of the atom types, i.e. nuclear charge minus the number of electrons in the frozen core.
Unit: e
Shape: [nr of atomtypes]

Geometry%atomtype total charge

Type: float_array
Description: Nuclear charge of the atom types.
Unit: e
Shape: [nr of atomtypes]

Geometry%charge

Type: float_array
Description: Atomic charges for the atom types. The first row is the nuclear charge of the atom type. The second row is the effective nuclear charge (i.e. nuclear charge minus the number of electrons in the frozen core). The third: ?.
Unit: e
Shape: [nr of atomtypes, 3]

Geometry%cum nr of atoms

Type: int_array
Description: Cumulative number of atoms, up to a certain atomtype. The first element of this array is always zero. The last element is always the total number ot atoms.
Shape: [nr of atomtypes+1]

Geometry%cum nr of fragments

Type: int_array
Description: Cumulative number of fragments of a certain type.
Shape: [nr of fragmenttypes+1]

Geometry%fframe

Type: lchar_string_array
Description: Signals whether or not special local coordinate frames are used for the atoms. Usually this is not so, in which case the variable has the value DEFAULT. See the ‘z=’ option (Orientation of Local Atomic Coordinates)
Shape: [nr of atoms]

Geometry%fragment and atomtype index

Type: int_array
Description: Array containing, for each atom, the index of it’s fragment type and atom type ((iAtom,1) -> fragment index, (iAtom,2) -> atom type index).
Shape: [nr of atoms, 2]

Geometry%fragmenttype

Type: lchar_string_array
Description: The fragment types (i.e. the fragment names).
Shape: [nr of fragmenttypes]

Geometry%Geometric Symmetry

Type: string
Description: Auto-determined (‘true’) symmetry (considering the nuclear frame and any external fields, but not taking into account any user-defined MO occupation numbers and hence the electronic charge distribution.)

Geometry%geometry id

Type: string
Description: String id that identifies the structure

Geometry%grouplabel

Type: string
Description: Symmetry used in the electronic structure calculation (this is a subgroup of ‘Geometric Symmetry’).

Geometry%lrotat

Type: bool
Description: Whether or not a rotation has been applied between the input frame and the internally used frame.

Geometry%mass

Type: float_array
Description: Atomic masses for the atom types.
Unit: dalton
Shape: [nr of atomtypes]

Geometry%nfragm

Type: int
Description: Number of fragments (same as ‘nr of fragments’?). Sometimes it is not, e.g. in Test/FDE_EO_FHF… why?

Geometry%nnuc

Type: int
Description: Number of nuclei.

Geometry%nofrag_1

Type: int_array
Description: Array specifying for each non-dummy atom the fragment it belongs to.
Shape: [nr of atoms]

Geometry%nofrag_2

Type: int_array
Description: Array specifying for each non-dummy atom the fragment type it belongs to.
Shape: [nr of atoms]

Geometry%nqptr

Type: int_array
Description: Index of the first atom of particular atom type.
Shape: [nr of atomtypes+1]

Geometry%nr of atoms

Type: int
Description: Number of atoms.

Geometry%nr of atomtypes

Type: int
Description: Number of atom types.

Geometry%nr of dummy fragments

Type: int
Description: Number of dummy fragments.

Geometry%nr of dummy fragmenttypes

Type: int
Description: Number of dummy fragment types.

Geometry%nr of fragments

Type: int
Description: Number of fragments.

Geometry%nr of fragmenttypes

Type: int
Description: Number of fragment types.

Geometry%ntyp

Type: int
Description: Number of atom types (same as ‘nr of atomtypes’).

Geometry%nuclab

Type: lchar_string_array
Description: Nuclear labels (how is this different from atomtype? is it just the atomic symbol?).
Shape: [nr of atomtypes]

Geometry%NumberofPointCharges

Type: int
Description: Number of point charges.

Geometry%oinver

Type: float_array
Description: Inverse of ‘orient’.
Shape: [3, 4]

Geometry%orient

Type: float_array
Description: Transform matrix from input to standard orientation.
Shape: [3, 4]

Geometry%PointCharges

Type: float_array
Description: Positions and values of the point charges. For each point charge, the first 3 values are the coordinates (units: Bhor) and the 4th value is the value of the point charge (units: e).
Shape: [4, NumberofPointCharges]

Geometry%qeff

Type: float_array
Description: Effective nuclear charge for the various atom types (i.e. nuclear charge minus the number of electrons in the frozen core).
Shape: [nr of atomtypes]

Geometry%qtch

Type: float_array
Description: Nuclear charge for the various atom types.
Shape: [nr of atomtypes]

Geometry%symmetry tolerance

Type: float
Description: ADF threshold for allowed deviation of input atomic coordinates from symmetry to be detected or verified.

Geometry%xaxis

Type: float_array
Description: Point in plane of local x-axis for each atom.
Shape: [3, nr of atoms]

Geometry%xyz

Type: float_array
Description: Atom coordinates in internal order.
Unit: bohr
Shape: [3, nr of atoms]

Geometry%xyz InputOrder

Type: float_array
Description: Atom coordinates in input order.
Unit: bohr
Shape: [3, nr of atoms]

Geometry%zaxis

Type: float_array
Description: Orientation of local z-axis for each atom.
Shape: [3, nr of atoms]

GeoOpt

Section content: This seems to contain some data for excited state GOs?

Gradient

Section content: The various contributions to the nuclear gradients. The atom-order of the arrays in this section is ‘internal order’. This is stored only if the input option ‘Debug Gradients’ is specified.

Gradient%3D-RISM

Type: float_array
Description: Nuclear gradients contribution from the 3D-RISM model. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%B-matrix

Type: float_array
Description: B-matrix contribution to the nuclear gradients?. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%COSMO

Type: float_array
Description: Nuclear gradients contribution from the COSMO solvation model. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Darwin

Type: float_array
Description: Nuclear gradients contribution from Darwin (pauli?). Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%DIMQM

Type: float_array
Description: Nuclear gradients contribution from the DIMQM model. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Dispersion

Type: float_array
Description: xxx contribution to the nuclear gradients. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Electric Field

Type: float_array
Description: Contribution to the nuclear gradients from the interaction from external electrostatic fields (homogeneous, point charges, …). Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Electrostatic Energy

Type: float_array
Description: Electrostatic (pair?) contribution to the nuclear gradients. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Elstat Interaction

Type: float_array
Description: Electrostatic interaction (non pair?) contribution to the nuclear gradients. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%HF Energy

Type: float_array
Description: Nuclear gradients contribution from the Hartree-Fock exchange energy. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Kinetic Energy

Type: float_array
Description: Kinetic energy contribution to the nuclear gradients. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Mass-Velocity

Type: float_array
Description: Nuclear gradients contribution from the Mass-Velocity (pauli?). Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%P-matrix [W-energy]

Type: float_array
Description: P-matrix [W-energy] contribution to the nuclear gradients? . Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%SM12

Type: float_array
Description: Nuclear gradients contribution from the SM12 solvation method. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%Total Gradient

Type: float_array
Description: Total nuclear gradients. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

Gradient%XC Energy

Type: float_array
Description: Nuclear gradients contribution from the exchange correlation energy. Order: internal atom order.
Unit: hartree/bohr
Shape: [3, Molecule%nAtoms]

gtens

Section content: Data for spin-orbit unrestricted calculation of ESR g-tensor

GW

Section content: ?

GW%freqGrid

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener_dif

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener_sp_A

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener_sp_A_dif

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener_sp_B

Type: float_array
Description: ?

GW%G0W0_QP_hole_ener_sp_B_dif

Type: float_array
Description: ?

GW%G0W0_QP_hole_energies

Type: float
Description: ?

GW%G0W0_QP_hole_energies_diff

Type: float
Description: ?

GW%G0W0_QP_part_ener

Type: float_array
Description: ?

GW%G0W0_QP_part_ener_dif

Type: float_array
Description: ?

GW%G0W0_QP_part_ener_sp_A

Type: float_array
Description: ?

GW%G0W0_QP_part_ener_sp_A_dif

Type: float_array
Description: ?

GW%G0W0_QP_part_ener_sp_B

Type: float_array
Description: ?

GW%G0W0_QP_part_ener_sp_B_dif

Type: float_array
Description: ?

GW%G0W0_QP_particle_energies

Type: float
Description: ?

GW%G0W0_QP_particle_energies_diff

Type: float
Description: ?

GW%GLRatio

Type: float_array
Description: ?

GW%nBas

Type: int_array
Description: ?

GW%nFit

Type: int
Description: ?

GW%nFreq

Type: int
Description: ?

GW%nFreqTotal

Type: int
Description: ?

GW%nInnerLoopIterations

Type: int
Description: ?

GW%nInnerLoopIterationsTotal

Type: int
Description: ?

GW%nIterations

Type: int
Description: ?

GW%normV

Type: float
Description: ?

GW%normW0

Type: float
Description: ?

GW%nremov

Type: int
Description: ?

GW%nStates

Type: int
Description: ?

GW%nTime

Type: int
Description: ?

GW%nTimeTotal

Type: int
Description: ?

GW%QPocc

Type: float_array
Description: ?

GW%QPocc_A

Type: float_array
Description: ?

GW%QPocc_B

Type: float_array
Description: ?

GW%QPun

Type: float_array
Description: ?

GW%QPun_A

Type: float_array
Description: ?

GW%QPun_B

Type: float_array
Description: ?

GW%SCGW_QP_hole_ener

Type: float_array
Description: ?

GW%SCGW_QP_hole_ener_dif

Type: float_array
Description: ?

GW%SCGW_QP_hole_energies

Type: float_array
Description: ?

GW%SCGW_QP_hole_energies_diff

Type: float_array
Description: ?

GW%SCGW_QP_part_ener

Type: float_array
Description: ?

GW%SCGW_QP_part_ener_dif

Type: float_array
Description: ?

GW%SCGW_QP_particle_energies

Type: float_array
Description: ?

GW%SCGW_QP_particle_energies_diff

Type: float_array
Description: ?

GW%spectral_*

Type: float_array
Description: ?

GW%SSOXcorrection

Type: float_array
Description: ?

GW%SSOXgreater

Type: float_array
Description: ?

GW%SSOXlesser

Type: float_array
Description: ?

Hessian

Section content: Data related to the analytical calculation of the hessian / frequencies.

Hessian%Analytical Dipole Derivative

Type: float_array
Description: Dipole derivatives computed analytically by ADF. Atom ordering: internal order.
Shape: [3, 3, Molecule%nAtoms]

Hessian%Analytical Hessian

Type: float_array
Description: Hessian computed analytically by ADF. Atom ordering: internal order.
Unit: hartree/bohr^2
Shape: [3*Molecule%nAtoms, 3*Molecule%nAtoms]

Hessian%Any User Selected Atoms?

Type: bool
Description: Whether second derivatives are only computed for a user-defined sub-set of atoms.

Hessian%Number of User Selected Atoms

Type: int
Description: Number of user selected atoms for second derivatives.

Hessian%User Selected Atoms

Type: int_array
Description: Indices (in internal order) of the atoms for which second derivatives are computed.
Shape: [Number of User Selected Atoms]

HFConfigADF

Section content: Configuration for the RI procedure used for computing the Hartree-Fock exchange matrix.

HFdependency

Section content: Data related to the linear-dependency within the ‘old’ RI Hartree-Fock scheme.

Irred dip vel matrix elem

Section content: Dipole velocity matrix, irreducible matrix elements.

Irred magnetic matrix elem

Section content: Magnetic moment matrix, irreducible matrix elements.

Irred matrix elements

Section content: Section with irreducible matrix elements.

Irreducible CurrentMatrix

Section content: Current response data.

Irreducible CurrentMatrix Factor

Section content: Current response data.

KFDefinitions

Section content: The definitions of the data on this file

KFDefinitions%json

Type: string
Description: The definitions of the data on this file in json.

LF_diag

Section content: All LFDFT energies (including degeneracies) and eigenvectors.

LF_diag%eigenvec_imag

Type: float_array
Description: Imaginary part LF eigenvector.
Shape: [nr_of_energies, nr_of_energies]

LF_diag%eigenvec_real

Type: float_array
Description: Real part LF eigenvector.
Shape: [nr_of_energies, nr_of_energies]

LF_diag%energies

Type: float_array
Description: All LF energies (including degeneracies) wrt to AOC energy.
Unit: hartree
Shape: [nr_of_energies]

LF_diag%nr_of_energies

Type: int
Description: Total number of energies (including degeneracies).

LF_diag%reference_energy

Type: float
Description: Average of Configuration (AOC) energy, should be equal to Energy%Bond Energy.
Unit: hartree

LF_energies

Section content: LFDFT energies and properties.

LF_energies%degeneracies

Type: int_array
Description: Degeneracy of LF levels.

LF_energies%energies

Type: float_array
Description: Unique LF energies wrt to GS energy.
Unit: hartree
Shape: [nr_of_energies]

LF_energies%J2

Type: float_array
Description: Expectation value <J2>. If a level is degenerate <J2> is calculated as the maximum value for one of these levels.
Shape: [nr_of_energies]

LF_energies%L2

Type: float_array
Description: Expectation value <L2>. If a level is degenerate <L2> is calculated as the maximum value for one of these levels.
Shape: [nr_of_energies]

LF_energies%nr_of_energies

Type: int
Description: Number of unique LF energies. Degenerate levels count as 1.

LF_energies%oscillator strengths

Type: float_array
Description: Oscillator strengths for absorption of light on GS to an excited state with the same (atomic) electron configuration. This is zero in the electric dipole approximation.
Shape: [nr_of_energies]

LF_energies%reference_energy

Type: float
Description: Ground state (GS) energy. Should be equal to LF_diag%reference_energy + LF_diag%energies(1).
Unit: hartree

LF_energies%S2

Type: float_array
Description: Expectation value <S2>. If a level is degenerate <S2> is calculated as the maximum value for one of these levels.
Shape: [nr_of_energies]

LF_energies%transition dipole moments

Type: float_array
Description: Transition dipole moment between GS and an excited state with the same (atomic) electron configuration. This is zero in the electric dipole approximation.
Shape: [3, nr_of_energies]

LF_excitations

Section content: LFDFT excitation energies and oscillator strengths between two atomic multiplet states which come from different electron configurations of the same molecule.

LF_excitations%circular left

Type: float_array
Description: Oscillator strengths (arbitrary units) circular left for absorption on GS 1 to excited state 2.

LF_excitations%circular right

Type: float_array
Description: Oscillator strengths (arbitrary units) circular right for absorption on GS 1 to excited state 2.

LF_excitations%degeneracies

Type: int_array
Description: Degeneracy of levels in the excited state 2.

LF_excitations%degeneracy gs

Type: int
Description: Degeneracy GS.

LF_excitations%energies

Type: float_array
Description: LF energies of the excited state wrt ground state 1.
Unit: hartree
Shape: [nr_of_energies]

LF_excitations%excited state

Type: string
Description: Excited state 2 electron configuration.

LF_excitations%ground state

Type: string
Description: Ground state (GS) 1 electron configuration.

LF_excitations%J2 gs

Type: float
Description: Expectation value <J2> GS 1. If the GS 1 is degenerate <J2> is calculated as the maximum value for one of these levels.

LF_excitations%L2 gs

Type: float
Description: Expectation value <L2> GS 1. If the GS 1 is degenerate <L2> is calculated as the maximum value for one of these levels.

LF_excitations%nr_of_energies

Type: int
Description: Number of unique energies in the excited state 2. Degenerate levels count as 1.

LF_excitations%oscillator strengths

Type: float_array
Description: Oscillator strengths (arbitrary units) for absorption on GS 1 to excited state 2.
Shape: [nr_of_energies]

LF_excitations%S2 gs

Type: float
Description: Expectation value <S2> GS 1. If the GS 1 is degenerate <S2> is calculated as the maximum value for one of these levels.

LF_excitations%transition dipole moments

Type: float_array
Description: Transition dipole moment [1:3,:] (arbitrary units) between GS 1 and excited state 2. [4:5,:] used for circular right (x+iy)/sqrt(2) and circular left (x-iy)/sqrt(2) polarized light.
Shape: [5, nr_of_energies]

LF_input

Section content: ?

LF_input%active_electrons

Type: int
Description: Total number of electrons.

LF_input%electron_configuration

Type: string
Description: Electron configuration.

LF_input%electrons_per_shell

Type: int_array
Description: Number of electrons for each shell.
Shape: [number_of_shells]

LF_input%l_values

Type: int_array
Description: Angular momentum quantum numbers (l-value) for each shell.
Shape: [number_of_shells]

LF_input%n_values

Type: int_array
Description: The main quantum number n for each shell. For frozen core calculations the number n is reduced with the number of core levels with angular momentum l that are in the frozen core.
Shape: [number_of_shells]

LF_input%number_of_shells

Type: int
Description: Number of shells

LibXCConfig

Section content: ?

LibXCConfig%densityThreshold

Type: float
Description: ?

LibXCConfig%flag

Type: bool_array
Description: ?
Shape: [42]

LibXCConfig%fractionHF

Type: float
Description: ?

LibXCConfig%func

Type: int_array
Description: ?
Shape: [2]

LibXCConfig%lRangeSep

Type: bool
Description: ?

LibXCConfig%nfunc

Type: int
Description: ?

LibXCConfig%RangeSepline

Type: string_fixed_length
Description: ?

LibXCConfig%xc_family

Type: int_array
Description: ?

LinearScaling

Section content: Technical parameters concerning the linear scaling.

LMO_P1

Section content: Data for localized orbitals.

LocOrb

Section content: Data for localized orbitals.

locpert_data

Section content: Data for localized orbitals.

Low Frequency Correction

Section content: Configuration for the Head-Gordon Dampener-powered Free Rotor Interpolation.

Low Frequency Correction%Alpha

Type: float
Description: Exponent term for the Head-Gordon dampener.

Low Frequency Correction%Frequency

Type: float
Description: Frequency around which interpolation happens, in 1/cm.

Low Frequency Correction%Moment of Inertia

Type: float
Description: Used to make sure frequencies of less than ca. 1 1/cm don’t overestimate entropy, in kg m^2.

LqbasxLqfitx_xyznuc

Section content: Contains data for the grid generation for the auxiliary programs. Technical.

Magn multipole ints OCCOCC

Section content: Data for XES.

Magn multipole ints OCCVIR

Section content: Data for XAS.

Magnetic moment matrix

Section content: Magnetic moment matrix.

MCD Elements

Section content: Data related to MCD calculation.

MCD Elements%B Fields

Type: float_array
Description: ?

MCD Elements%B Term

Type: float_array
Description: ?

MCD Elements%B Term SOS

Type: float_array
Description: ?

MCD Elements%C Term

Type: float_array
Description: ?

MCD Elements%C Term SOS

Type: float_array
Description: ?

MCD Elements%C Term SOS AnisoMCD*

Type: float_array
Description: ?

MCD Elements%C Term temperature coefficients

Type: float_array
Description: ?

MCD Elements%dipAJ

Type: float_array
Description: ?

MCD Elements%dipAJgr

Type: float_array
Description: ?

MCD Elements%dipAJgrSO

Type: float_array
Description: ?

MCD Elements%Magnetic Field*

Type: float
Description: ?

MCD Elements%nMCDTerm

Type: int
Description: ?

MCD Elements%Temperature*

Type: float
Description: ?

MCD Elements%Temperatures

Type: float_array
Description: ?

METAGGA bonding energies

Section content: Post-SCF bonding energies computed for a set of META-GGA XC functionals.

MetaGGAConfig

Section content: Configuration for MetaGGA XC functionals.

Mobile Block Hessian

Section content: Mobile Block Hessian.

Mobile Block Hessian%Coordinates Internal

Type: float_array
Description: ?

Mobile Block Hessian%Free Atom Indexes Input

Type: int_array
Description: ?

Mobile Block Hessian%Frequencies in atomic units

Type: float_array
Description: ?

Mobile Block Hessian%Frequencies in wavenumbers

Type: float_array
Description: ?

Mobile Block Hessian%Input Cartesian Normal Modes

Type: float_array
Description: ?

Mobile Block Hessian%Input Indexes of Block #

Type: int_array
Description: ?

Mobile Block Hessian%Intensities in km/mol

Type: float_array
Description: ?

Mobile Block Hessian%MBH Curvatures

Type: float_array
Description: ?

Mobile Block Hessian%Number of Blocks

Type: int
Description: Number of blocks.

Mobile Block Hessian%Sizes of Blocks

Type: int_array
Description: Sizes of the blocks.
Shape: [Number of Blocks]

Molecule

Section content: The input molecule of the calculation.

Molecule%AtomicNumbers

Type: int_array
Description: Atomic number ‘Z’ of the atoms in the system
Shape: [nAtoms]

Molecule%AtomMasses

Type: float_array
Description: Masses of the atoms
Unit: a.u.
Values range: [0, ‘\infinity’]
Shape: [nAtoms]

Molecule%AtomSymbols

Type: string
Description: The atom’s symbols (e.g. ‘C’ for carbon)
Shape: [nAtoms]

Molecule%bondOrders

Type: float_array
Description: The bond orders for the bonds in the system. The indices of the two atoms participating in the bond are defined in the arrays ‘fromAtoms’ and ‘toAtoms’. e.g. bondOrders[1]=2, fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double bond between atom number 4 and atom number 7

Molecule%Charge

Type: float
Description: Net charge of the system
Unit: e

Molecule%Coords

Type: float_array
Description: Coordinates of the nuclei (x,y,z)
Unit: bohr
Shape: [3, nAtoms]

Molecule%eeAttachTo

Type: int_array
Description: A multipole may be attached to an atom. This influences the energy gradient.

Molecule%eeChargeWidth

Type: float
Description: If charge broadening was used for external charges, this represents the width of the charge distribution.

Molecule%eeEField

Type: float_array
Description: The external homogeneous electric field.
Unit: hartree/(e*bohr)
Shape: [3]

Molecule%eeLatticeVectors

Type: float_array
Description: The lattice vectors used for the external point- or multipole- charges.
Unit: bohr
Shape: [3, eeNLatticeVectors]

Molecule%eeMulti

Type: float_array
Description: The values of the external point- or multipole- charges.
Unit: a.u.
Shape: [eeNZlm, eeNMulti]

Molecule%eeNLatticeVectors

Type: int
Description: The number of lattice vectors for the external point- or multipole- charges.

Molecule%eeNMulti

Type: int
Description: The number of external point- or multipole- charges.

Molecule%eeNZlm

Type: int
Description: When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).

Molecule%eeUseChargeBroadening

Type: bool
Description: Whether or not the external charges are point-like or broadened.

Molecule%eeXYZ

Type: float_array
Description: The position of the external point- or multipole- charges.
Unit: bohr
Shape: [3, eeNMulti]

Molecule%EngineAtomicInfo

Type: string_fixed_length
Description: Atom-wise info possibly used by the engine.

Molecule%fromAtoms

Type: int_array
Description: Index of the first atom in a bond. See the bondOrders array

Molecule%latticeDisplacements

Type: int_array
Description: The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.

Molecule%LatticeVectors

Type: float_array
Description: Lattice vectors
Unit: bohr
Shape: [3, nLatticeVectors]

Molecule%nAtoms

Type: int
Description: The number of atoms in the system

Molecule%nAtomsTypes

Type: int
Description: The number different of atoms types

Molecule%nLatticeVectors

Type: int
Description: Number of lattice vectors (i.e. number of periodic boundary conditions)
Possible values: [0, 1, 2, 3]

Molecule%toAtoms

Type: int_array
Description: Index of the second atom in a bond. See the bondOrders array

MP2 energies

Section content: ?

MP2 energies%Contribution to DH energy

Type: float
Description: ?

MP2 energies%LT-MP2 energy

Type: float
Description: ?

MP2 energies%os LT-MP2 energy

Type: float
Description: ?

MP2 energies%os RI-MP2 energy

Type: float
Description: ?

MP2 energies%RI-MP2 energy

Type: float
Description: ?

MP2 energies%ss LT-MP2 energy

Type: float
Description: ?

MP2 energies%ss RI-MP2 energy

Type: float
Description: ?

MP2configADF

Section content: ?

MP2configADF%Dependency

Type: bool
Description: ?

MP2configADF%EmpiricalScaling

Type: string
Description: ?

MP2configADF%LT

Type: bool
Description: ?

MP2configADF%Memory

Type: bool
Description: ?

MP2configADF%nTime

Type: int
Description: ?

MP2configADF%RI

Type: bool
Description: ?

MP2configADF%UseScaledZORA

Type: bool
Description: ?

Multipole matrix elements

Section content: Section with multipole matrix elements.

NBOs

Section content: ?

NBOs%Label_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital.

NBOs%Label_A_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital.

NBOs%Label_B_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital, for spin B.

NBOs%nocc_A

Type: int
Description: Number of occupied orbitals.

NBOs%nocc_B

Type: int
Description: Number of occupied orbitals, for spin B.

NBOs%Orbitals_A_#{LocalizedOrbitalNumber}

Type: float_array
Description: Localized orbital expressed in Cartesian basis functions (BAS).
Shape: [Basis%naos]

NBOs%Orbitals_B_#{LocalizedOrbitalNumber}

Type: float_array
Description: Localized orbital expressed in Cartesian basis functions (BAS), for spin B.
Shape: [Basis%naos]

NLMOs

Section content: ?

NLMOs%Label_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital.

NLMOs%Label_A_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital.

NLMOs%Label_B_#{LocalizedOrbitalNumber}

Type: string
Description: Label localized orbital, for spin B.

NLMOs%nocc_A

Type: int
Description: Number of occupied orbitals.

NLMOs%nocc_B

Type: int
Description: Number of occupied orbitals, for spin B.

NLMOs%Orbitals_A_#{LocalizedOrbitalNumber}

Type: float_array
Description: Localized orbital expressed in Cartesian basis functions (BAS).
Shape: [Basis%naos]

NLMOs%Orbitals_B_#{LocalizedOrbitalNumber}

Type: float_array
Description: Localized orbital expressed in Cartesian basis functions (BAS), for spin B.
Shape: [Basis%naos]

NOCV

Section content: Results from the NOCV (Natural Orbitals for Chemical Valence) procedure.

NOCV%Label_A_#

Type: string_fixed_length
Description: Label of the NOCV (spin-alpha in case of spin-restricted calculation, or the spin-restricted in case of spin-restricted calculation).

NOCV%Label_B_#

Type: string_fixed_length
Description: Label of the spin-beta NOCV.

NOCV%NOCV_eigenvalues_alpha

Type: float_array
Description: NOCV eigenvalues for alpha spin (for spin-unrestricted calculations).
Unit: hartree

NOCV%NOCV_eigenvalues_beta

Type: float_array
Description: NOCV eigenvalues for beta spin (for spin-unrestricted calculations).
Unit: hartree

NOCV%NOCV_eigenvalues_restricted

Type: float_array
Description: NOCV eigenvalues (in case of spin-restricted calculation).
Unit: hartree

NOCV%NOCV_oi_alpha

Type: float_array
Description: Orbital interaction contributions from each NOCV for alpha spin (for spin-unrestricted calculations).
Unit: hartree

NOCV%NOCV_oi_beta

Type: float_array
Description: Orbital interaction contributions from each NOCV for beta spin (for spin-unrestricted calculations).
Unit: hartree

NOCV%NOCV_oi_restricted

Type: float_array
Description: Orbital interaction contributions from each NOCV (in case of spin-restricted calculation).
Unit: hartree

NOCV%NOCV_T_ALPHA

Type: float_array
Description: ?

NOCV%NOCV_T_BETA

Type: float_array
Description: ?

NOCV%NOCV_V_ALPHA

Type: float_array
Description: ?

NOCV%NOCV_V_BETA

Type: float_array
Description: ?

NOCV%Orbitals_A_#

Type: float_array
Description: Orbital coefficients the NOCV (spin-alpha in case of spin-restricted calculation, or the spin-restricted in case of spin-restricted calculation).
Shape: [Basis%naos]

NOCV%Orbitals_B_#

Type: float_array
Description: Orbital coefficients the spin-beta NOCV.
Shape: [Basis%naos]

Num Int Params

Section content: Technical parameters concerning the numerical integration procedure of ADF.

OrbitalInfo

Section content: Section containing the orbital information related to a specific symmetry group

OrbitalInfo%AOBas-I_A

Type: float_array
Description: Imaginary alpha and beta part spinor expressed in Cartesian basis functions (BAS).
Shape: [Basis%naos, 2, nmo_A, nrdim]

OrbitalInfo%AOBas-R_A

Type: float_array
Description: Real alpha and beta part spinor expressed in Cartesian basis functions (BAS).
Shape: [Basis%naos, 2, nmo_A, nrdim]

OrbitalInfo%Bas-I_A *

Type: float_array
Description: Spin-orbit data.

OrbitalInfo%Bas-R_A *

Type: float_array
Description: Spin-orbit data.

OrbitalInfo%BasPhi-*

Type: float_array
Description: Spin-orbit data related to large component spinor.

OrbitalInfo%BasXPhi-*

Type: float_array
Description: Spin-orbit data related to pseudo-large component spinor.

OrbitalInfo%cmatab_A

Type: float_array
Description: Data relevant for unrestricted fragments.
Shape: [nmo_A, nmo_A]

OrbitalInfo%cmatab_B

Type: float_array
Description: Data relevant for unrestricted fragments.
Shape: [nmo_A, nmo_A]

OrbitalInfo%Eig-CoreSFO_A

Type: float_array
Description: MOs expressed in core orthogonalization functions and SFOs, for spin-A MOs.
Shape: [nt, nmo_A]

OrbitalInfo%Eig-CoreSFO_B

Type: float_array
Description: Same as ‘Eig-CoreSFO_A’, but for spin B.
Shape: [nt, nmo_A]

OrbitalInfo%Eigen-Bas_A

Type: float_array
Description: MO expansion coefficients in the BAS representation for all nmo_A orbitals (in unrestricted case for spin A). The coefficients run over all BAS functions indicated by npart.
Shape: [nbas, nmo_A]

OrbitalInfo%Eigen-Bas_B

Type: float_array
Description: Unrestricted case: same as ‘Eigen-Bas_A’, but for spin B.
Shape: [nbas, nmo_A]

OrbitalInfo%Eigen-BasPhi_A

Type: float_array
Description: Large component expressed in Cartesian basis functions (BAS).
Shape: [nbas, nmo_A]

OrbitalInfo%Eigen-BasPhi_B

Type: float_array
Description: Large component expressed in Cartesian basis functions (BAS) for spin B.
Shape: [nbas, nmo_A]

OrbitalInfo%Eigen-BasXPhi_A

Type: float_array
Description: Pseudo-large component expressed in Cartesian basis functions (BAS).
Shape: [nbas, nmo_A]

OrbitalInfo%Eigen-BasXPhi_B

Type: float_array
Description: Pseudo-large component expressed in Cartesian basis functions (BAS) for spin B.
Shape: [nbas, nmo_A]

OrbitalInfo%eps_A

Type: float_array
Description: The orbital energies for the nmo_A orbitals (in unrestricted case for spin A). When they result from a ZORA calculations, the non-scaled values are stored on file, see qscal how to scale.
Shape: [nmo_A]

OrbitalInfo%eps_B

Type: float_array
Description: Unrestricted case: same as ‘eps_A’, but for spin B.

OrbitalInfo%escale_A

Type: float_array
Description: ZORA only. Scaled orbital eigenvalues.
Shape: [nmo_A]

OrbitalInfo%escale_A *

Type: float_array
Description: Spin-orbit data.

OrbitalInfo%escale_B

Type: float_array
Description: ZORA only. Scaled orbital eigenvalues for spin B
Shape: [nmo_A]

OrbitalInfo%FragBas-I_A

Type: float_array
Description: Imaginary part spinor expressed in SFOs. Note, only used in case fragment is the full molecule.
Shape: [SFOs%number, 2, nmo_A, nrdim]

OrbitalInfo%FragBas-R_A

Type: float_array
Description: Real part of spinor expressed in SFOs. Note, only used in case fragment is the full molecule.
Shape: [SFOs%number, 2, nmo_A, nrdim]

OrbitalInfo%froc

Type: float_array
Description: The occupation numbers of the MOs in the irrep.
Shape: [nmo_A]

OrbitalInfo%froc_A

Type: float_array
Description: The occupation numbers of the MOs in the irrep (in unrestricted case for spin A).
Shape: [nmo_A]

OrbitalInfo%froc_B

Type: float_array
Description: Unrestricted case: the occupation numbers of the MOs in the irrep, for spin B
Shape: [nmo_A]

OrbitalInfo%frocf

Type: float_array
Description: The occupation numbers of the Lowdins and SFOs in this irrep.
Shape: [nmo_A]

OrbitalInfo%frocf_A

Type: float_array
Description: The occupation numbers of the Lowdins and SFOs in this irrep for spin A.
Shape: [nmo_A]

OrbitalInfo%frocf_B

Type: float_array
Description: The occupation numbers of the Lowdins and SFOs in this irrep for spin B.
Shape: [nmo_A]

OrbitalInfo%frocor

Type: float_array
Description: Non-empty Lowdin and SFO occupation numbers.

OrbitalInfo%frocor_A

Type: float_array
Description: Non-empty Lowdin and SFO occupation numbers for spin A.

OrbitalInfo%frocor_B

Type: float_array
Description: Non-empty Lowdin and SFO occupation numbers for spin B.

OrbitalInfo%frocr_A *

Type: float_array
Description: Spin-orbit data.

OrbitalInfo%large QP-Eigen-MO_A

Type: float_array
Description: Large coefficients quasi particles expressed in MOs.

OrbitalInfo%Low-Bas

Type: float_array
Description: The Lowdin orbitals expressed in the BAS representation: the matrix to transform the MOs from Lowdin representation (Lowdin = orthonormalized SFOs) to the BAS representation.
Shape: [nmo_A, nbas]

OrbitalInfo%Low-Bas_B

Type: float_array
Description: Same as Low-Bas, but for spn B.
Shape: [nmo_A, nbas]

OrbitalInfo%mo_index large QP-Eigen-MO_A

Type: int_array
Description: Large coefficients index array quasi particles expressed in which MO.

OrbitalInfo%nbas

Type: int
Description: Number of primitive STOs in this symmetry group.

OrbitalInfo%ncbas

Type: int
Description: Number of core orthogonalization functions in this symmetry group.

OrbitalInfo%nmo_A

Type: int
Description: Number of alpha molecular orbitals in this symmetry group (in unrestricted case for spin A).

OrbitalInfo%nmo_B

Type: int
Description: Unrestricted case: number of beta molecular orbitals in this symmetry group. Should be equal to nmo_A.

OrbitalInfo%NOCV-Eigen-MO_A

Type: float_array
Description: NOCV orbitals expressed in MOs.
Shape: [nmo_A, nmo_A]

OrbitalInfo%NOCV-Eigen-MO_B

Type: float_array
Description: Same as NOCV-Eigen-MO_A, but for spin B.
Shape: [nmo_A, nmo_A]

OrbitalInfo%npart

Type: int_array
Description: A list of indices of the BAS functions that are used in this irrep.
Shape: [nbas]

OrbitalInfo%nrdim

Type: int
Description: Dimension (number of subspecies) of this double-group irrep.

OrbitalInfo%nt

Type: int
Description: Number of core orthogonalization functions plus number of SFOs in this symmetry group.

OrbitalInfo%number large QP-Eigen-MO_A

Type: int_array
Description: Number of large coefficients quasi particles expressed in MOs.

OrbitalInfo%Orth-Bas

Type: float_array
Description: The (non-empty) orthogonalized fragment orbitals expressed in the BAS representation.
Shape: [nbas, :]

OrbitalInfo%Orth-Bas_A

Type: float_array
Description: The (non-empty) orthogonalized fragment orbitals expressed in the BAS representation for spin A.
Shape: [nbas, :]

OrbitalInfo%Orth-Bas_B

Type: float_array
Description: The (non-empty) orthogonalized fragment orbitals expressed in the BAS representation for spin B.
Shape: [nbas, :]

OrbitalInfo%QP-Eigen-Bas_A

Type: float_array
Description: Quasi particles expressed in Cartesian basis functions (BAS).
Shape: [nbas, nmo_A]

OrbitalInfo%QP-Eigen-MO_A

Type: float_array
Description: Quasi particles expressed in MOs.
Shape: [nmo_A, nmo_A]

OrbitalInfo%QP-eps_A

Type: float_array
Description: Quasi particles orbital energies.
Shape: [nmo_A]

OrbitalInfo%QP-eps_B

Type: float_array
Description: Same as QP-eps_A, but for spin B.
Shape: [nmo_A]

OrbitalInfo%qscal_A

Type: float_array
Description: Used only for ZORA. Scaled eps is (eps/(1+qscal)).
Shape: [nmo_A]

OrbitalInfo%qscal_B

Type: float_array
Description: Unrestricted case: same as ‘qscal_A’, but for spin B.
Shape: [nmo_A]

OrbitalInfo%qscalr_A *

Type: float_array
Description: Spin-orbit data.

OrbitalInfo%S-CoreSFO

Type: float_array
Description: Overlap matrix of both core orthogonalization functions and SFOs. Size [nt*(nt+1)/2].

OrbitalInfo%S-CoreSFO_B

Type: float_array
Description: Same as ‘S-CoreSFO_A’, but for spin B.

OrbitalInfo%SFO

Type: float_array
Description: Coeffs for the symmetrized fragment orbital expressed in Cartesian basis functions (BAS) in this symmetry group. Note these are core orthogonalized SFOs (CSFOs).
Shape: [nmo_A, nbas]

OrbitalInfo%SFO_B

Type: float_array
Description: Same as SFO, but for spin B.
Shape: [nmo_A, nbas]

OrbitalInfo%smx

Type: float_array
Description: Overlap matrix of both core orthogonalization functions and core orthogonalized SFOs (CSFOs). Size [nt*(nt+1)/2].

OrbitalInfo%smx_B

Type: float_array
Description: Same as smx, but for spin B.

OrbitalsCoulombInteraction

Section content: ?

OrbitalsCoulombInteraction%IntEnergy_#

Type: float
Description: ?

OrbitalsCoulombInteraction%nPairs

Type: int
Description: ?

OrbitalsCoulombInteraction%OrbitalIndices_#

Type: int_array
Description: ?

Ort C energies

Section content: Correlation energies from orthonormalized density.

Ort X energies

Section content: Exchange energies from orthonormalized density.

Ort XC energies

Section content: XC energies from orthonormalized density.

Point_Charges

Section content: Data related to point charges.

POLTDDFT

Section content: Data related to the PolTD-DFT procedure.

Properties

Section content: A collection of properties computed by ADF.

Properties%Aromaticity Ring #

Type: float_array
Description: The first value in the array is the ring index (Iring). The second value is the multi center index (MCI). (Aromaticity indices with QTAIM results)
Shape: [2]

Properties%AtomCharge CM5

Type: float_array
Description: Net atomic charges atomic charges from the Charge Model 5 (CM5) method. (e.g., the charges for a water molecule might be [-0.6, 0.3, 0.3]). Atom order: internal order.
Unit: e
Shape: [Molecule%nAtoms]

Properties%AtomCharge Mulliken

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%AtomCharge_initial Voronoi

Type: float_array
Description: Voronoi atomic charges for the Initial (sum-of-fragments) density.
Shape: [Molecule%nAtoms]

Properties%AtomCharge_SCF Voronoi

Type: float_array
Description: Voronoi atomic charges for the SCF density.
Shape: [Molecule%nAtoms]

Properties%AtomIndex Ring #

Type: int_array
Description: Indices of atoms in a ring for which the aromaticity indices are computed. The aromaticity indices are saved in the variable ‘Aromaticity Ring #’ (Aromaticity indices with QTAIM results)

Properties%AtomSpinDen Mulliken

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Bader atomic charges

Type: float_array
Description: Atomic charges computed using the QTAIM approach, atoms in the internal ADF order.

Properties%Bader atomic dipole moment

Type: float_array
Description: Atomic dipole moments computed using the QTAIM approach, atoms in the internal ADF order.

Properties%Bader atomic quadrupole moment

Type: float_array
Description: ?

Properties%Bader atomic spin densities

Type: float_array
Description: ?

Properties%Bader ELF

Type: float_array
Description: ?

Properties%Bader Esc

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Bader Eslc

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Bader EVF

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Bader Laplacian

Type: float_array
Description: ?

Properties%Bader MO contrib

Type: float_array
Description: ?

Properties%Bader Tc

Type: float_array
Description: ?

Properties%Bader Ts

Type: float_array
Description: ?

Properties%Bader Tsl

Type: float_array
Description: ?

Properties%BP atoms

Type: int_array
Description: ?

Properties%BP number of

Type: int
Description: ?

Properties%BP shift

Type: float_array
Description: ?

Properties%BP step number

Type: int_array
Description: ?

Properties%BPs and their properties

Type: float_array
Description: ?

Properties%Cond Linear Response

Type: float_array
Description: ?

Properties%CP code number for (Rank,Signatu

Type: float_array
Description: ?

Properties%CP coordinates

Type: float_array
Description: ?

Properties%CP density at

Type: float_array
Description: ?

Properties%CP density gradient at

Type: float_array
Description: ?

Properties%CP density Hessian at

Type: float_array
Description: ?

Properties%CP number of

Type: int
Description: ?

Properties%Dipole

Type: float_array
Description: Dipole moment.
Shape: [3]

Properties%EFG asym. par. eta InputOrder

Type: float_array
Description: EFG asymmetry parameter eta, which is the difference between the lowest 2 principal values of the EFG divided by the largest principal value of the EFG, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%EFG NQCC (MHz) InputOrder

Type: float_array
Description: Nuclear Quadrupole Coupling Constant (NQCC) (in MHz) is the largest value of the principal values of the EFG (in a.u.) times 234.9647 times the nuclear quadrupole moment (in barn units), atoms in input order.
Shape: [Molecule%nAtoms]

Properties%EFG tensor (au) InputOrder

Type: float_array
Description: Electric field gradient (EFG) at nuclei (a.u.), atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%EFG tensor (MHz) InputOrder

Type: float_array
Description: Electric field gradient (EFG) at nuclei (MHz), includes factor Q/(2I(2I-1)), atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%EFG Vzz (au) InputOrder

Type: float_array
Description: The largest value of the principal values of the EFG (in a.u.), atoms in input order.
Shape: [Molecule%nAtoms]

Properties%Electron Density at Nuclei

Type: float_array
Description: Average electron density at a small sphere around the center of a nucleus.
Shape: [Molecule%nAtoms]

Properties%Electronegativity

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Electronegativity(omega)

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Electrostatic Pot.at Nuclei

Type: float_array
Description: Electrostatic Potential at Nuclei. The contribution from the nucleus itself is excluded.
Shape: [Molecule%nAtoms]

Properties%ESR A-iso (au) InputOrder

Type: float_array
Description: Isotropic value A-tensor (a.u.), not multiplied by g_n/S, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%ESR A-iso (MHz) InputOrder

Type: float_array
Description: Isotropic value A-tensor (MHz), includes factor g_n/S, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%ESR A-tens (au) InputOrder

Type: float_array
Description: ESR A-tensor (a.u.), not multiplied by g_n/S, atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%ESR A-tens (MHz) InputOrder

Type: float_array
Description: ESR A-tensor (MHz), includes factor g_n/S, atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%ESR g-iso

Type: float
Description: Isotropic value ESR g-tensor.

Properties%ESR g-tensor

Type: float_array
Description: ESR g-tensor.
Shape: [3, 3]

Properties%Excited State Dipole

Type: float_array
Description: Excited state dipole moment.
Shape: [3]

Properties%FermiLevel

Type: float_array
Description: Fermi energy per spin, typically exactly halfway between HOMO and LUMO energy per spin.
Shape: [General%nspin]

Properties%Fragment Voronoi chrg per irrep

Type: bool
Description: Whether Voronoi (and other) atomic charges per irreducible representation are written to file.

Properties%FragmentCharge Hirshfeld

Type: float_array
Description: Hirshfeld fragment charges.
Shape: [Geometry%nfragm]

Properties%Fukui Fminus

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%Fukui Fplus

Type: float_array
Description: ?
Shape: [Molecule%nAtoms]

Properties%GophinatanJug BO between frag

Type: float_array
Description: Matrix containing the Gopinathan-Jug bond order between fragments. Diagonal elements of the BO matrix=?. Atoms order: internal order.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%Hirshfeld Atomic Charge

Type: float_array
Description: ?

Properties%Hirshfeld Effective Volume

Type: float_array
Description: ?

Properties%Hirshfeld Free Volume

Type: float_array
Description: ?

Properties%Hirshfeld Fuzzy Bond Orders

Type: float_array
Description: Matrix containing the Hirshfeld Fuzzy Bond Orders.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%Hirshfeld Fuzzy Valences

Type: float_array
Description: Hirshfeld Fuzzy Valences (internal order).
Shape: [Geometry%nr of fragments]

Properties%HOMO

Type: float
Description: Highest occupied molecular orbital (HOMO) energy.

Properties%IQA atom-atom total

Type: float_array
Description: Total interaction energy of atoms I and J
Shape: [:]

Properties%IQA Coulomb total

Type: float_array
Description: ?

Properties%IQA e-e Coulomb

Type: float_array
Description: Coulomb interaction energy of electron densities on atoms I and J
Shape: [:]

Properties%IQA e-e exchange

Type: float_array
Description: Exchange interaction energy of electron densities on atoms I and J
Shape: [:]

Properties%IQA e-e total

Type: float_array
Description: Total interaction energy of electron densities on atoms I and J
Shape: [:]

Properties%IQA electron-nucleus

Type: float_array
Description: Interaction energy of the electron density of atom I with the nucleus of atom J
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%IQA kinetic energy

Type: float_array
Description: Kinetic energy of all electrons of the atom
Shape: [Molecule%nAtoms]

Properties%IQA pairs disp

Type: float_array
Description: ?

Properties%Koopmans DD

Type: float_array
Description: Fukui Fplus - Fukui Fminus?
Shape: [Molecule%nAtoms]

Properties%LI-DI indices

Type: float_array
Description: The matrix of localization/delocalization indices (Aromaticity indices with QTAIM results). Note: atom order might be ‘internal’?
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%LI-DI packed

Type: float_array
Description: Localization and delocalization indices (matrix elements). Order?

Properties%LUMO

Type: float
Description: Lowest unoccupied molecular orbital (LUMO) energy.

Properties%Mayer BO between frag

Type: float_array
Description: Matrix containing the Mayer bond order between fragments. Diagonal elements of the BO matrix=?. Atoms order: internal order.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%MayerBondOrders_A

Type: float_array
Description: Mayer bond orders matrix. In case of spin-restricted calculation, this contains the full bond orders. In case of spin-unrestricted, this contains the bond orders for the alpha spins. Possibly in internal order? check.
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%MayerBondOrders_B

Type: float_array
Description: Spin-beta Mayer bond orders matrix (only for spin-unrestricted calculations). Possibly in internal order? check.
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%MDC-d charges

Type: float_array
Description: MDC-d charges reconstruct monopoles and dipoles.
Shape: [Molecule%nAtoms]

Properties%MDC-d charges_A

Type: float_array
Description: Spin alpha MDC-d charges.
Shape: [Molecule%nAtoms]

Properties%MDC-d charges_B

Type: float_array
Description: Spin beta MDC-d charges.
Shape: [Molecule%nAtoms]

Properties%MDC-m charges

Type: float_array
Description: Multipole derived atomic charges (MDC) reconstruct monopoles.
Shape: [Molecule%nAtoms]

Properties%MDC-m charges_A

Type: float_array
Description: Spin alpha MDC-m charges.
Shape: [Molecule%nAtoms]

Properties%MDC-m charges_B

Type: float_array
Description: Spin beta MDC-m charges.
Shape: [Molecule%nAtoms]

Properties%MDC-q charges

Type: float_array
Description: MDC-d charges reconstruct monopoles, dipoles and quadrupoles.
Shape: [Molecule%nAtoms]

Properties%MDC-q charges_A

Type: float_array
Description: Spin alpha MDC-q charges.
Shape: [Molecule%nAtoms]

Properties%MDC-q charges_B

Type: float_array
Description: Spin beta MDC-q charges.
Shape: [Molecule%nAtoms]

Properties%Nalewajski1 BO between frag

Type: float_array
Description: Matrix containing the Nalewajski-Mrozek-1 bond order between fragments. Diagonal elements of the BO matrix=?. Atoms order: internal order.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%Nalewajski2 BO between frag

Type: float_array
Description: Matrix containing the Nalewajski-Mrozek-1 bond order between fragments. Diagonal elements of the BO matrix=?. Atoms order: internal order.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%Nalewajski3 BO between frag

Type: float_array
Description: Matrix containing the Nalewajski-Mrozek-3 bond order between fragments. Diagonal elements of the BO matrix=?. Atoms order: internal order.
Shape: [Geometry%nr of fragments, Geometry%nr of fragments]

Properties%NBO natural charges

Type: float_array
Description: NBO natural charges.

Properties%nEntries

Type: int
Description: Number of properties.

Properties%NFOD

Type: float
Description: NFOD descriptor: Integrated fractional orbital density.

Properties%NMR Coupling J const InputOrder

Type: float_array
Description: NMR Nuclear Spin-spin Coupling Constants, atoms in input order.
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%NMR Coupling J tens InputOrder

Type: float_array
Description: NMR Nuclear Spin-spin Coupling tensors, atoms in input order.
Shape: [3, 3, Molecule%nAtoms, Molecule%nAtoms]

Properties%NMR Coupling K const InputOrder

Type: float_array
Description: NMR reduced Nuclear Spin-spin Coupling Constants, atoms in input order.
Shape: [Molecule%nAtoms, Molecule%nAtoms]

Properties%NMR Coupling K tens InputOrder

Type: float_array
Description: NMR reduced Nuclear Spin-spin Coupling tensors, atoms in input order.
Shape: [3, 3, Molecule%nAtoms, Molecule%nAtoms]

Properties%NMR Shielding Tensor InputOrder

Type: float_array
Description: NMR chemical shielding tensors, atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%NMR Shieldings InputOrder

Type: float_array
Description: NMR chemical shieldings, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%OverlapPop

Type: float_array
Description: ?
Shape: [Geometry%nr of fragments, Geometry%nr of fragments, 2]

Properties%pNMR Shielding Tensor InputOrder

Type: float_array
Description: pNMR chemical shielding tensors, paramagnetic molecules, atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%pNMR Shieldings InputOrder

Type: float_array
Description: pNMR chemical shieldings, paramagnetic molecules, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%pNMR sigma_p InputOrder

Type: float_array
Description: Temperature dependent part pNMR chemical shieldings, paramagnetic molecules, atoms in input order.
Shape: [Molecule%nAtoms]

Properties%pNMR sigma_p Tensor InputOrder

Type: float_array
Description: Temperature dependent part pNMR chemical shielding tensors, paramagnetic molecules, atoms in input order.
Shape: [3, 3, Molecule%nAtoms]

Properties%pNMR Temperature

Type: float
Description: Temperature used in the calculation of the temperature dependent part pNMR chemical shieldings, paramagnetic molecules.

Properties%Polarizability

Type: float_array
Description: Polarizability at first frequency PolarizabilityAtFrequency
Unit: a.u.
Shape: [3, 3]

Properties%Polarizability #

Type: float_array
Description: Polarizability at frequency PolarizabilityAtFrequency #.
Unit: a.u.
Shape: [3, 3]

Properties%PolarizabilityAtFrequency

Type: float
Description: First frequency at which Polarizability is calculated.
Unit: a.u.

Properties%PolarizabilityAtFrequency #

Type: float
Description: Frequency at which Polarizability # is calculated.
Unit: a.u.

Properties%PolarizabilityImag

Type: float_array
Description: Imaginary part polarizability at first frequency PolarizabilityAtFrequency.
Unit: a.u.
Shape: [3, 3]

Properties%Quadrupole

Type: float_array
Description: Quadrupole moment (Buckingham convention).
Shape: [6]

Properties%RhoDipole

Type: float_array
Description: Dipole moment from electron density only.
Shape: [3]

Properties%RISM box

Type: float_array
Description: ?

Properties%RISM buv

Type: float_array
Description: ?

Properties%RISM cuv

Type: float_array
Description: ?

Properties%RISM epsu

Type: float_array
Description: ?

Properties%RISM ExChemPotential

Type: float
Description: ?

Properties%RISM grid dims

Type: int_array
Description: ?

Properties%RISM guv

Type: float_array
Description: ?

Properties%RISM guv integral #

Type: float_array
Description: ?

Properties%RISM guv rdf #

Type: float_array
Description: ?

Properties%RISM huv

Type: float_array
Description: ?

Properties%RISM Ndata

Type: int_array
Description: ?

Properties%RISM nga

Type: int
Description: ?

Properties%RISM ngk

Type: int
Description: ?

Properties%RISM num plane waves

Type: int
Description: ?

Properties%RISM num solute sites

Type: int
Description: ?

Properties%RISM num solvent sites

Type: int
Description: ?

Properties%RISM PartMolVol[A^3]

Type: float
Description: ?

Properties%RISM qu

Type: float_array
Description: ?

Properties%RISM radial grid #

Type: float_array
Description: ?

Properties%RISM ratu

Type: float_array
Description: ?

Properties%RISM sigu

Type: float_array
Description: ?

Properties%RISM SiteDegeneracy

Type: int_array
Description: ?

Properties%RISM SiteExChemPotential

Type: float_array
Description: ?

Properties%RISM uuv

Type: float_array
Description: ?

Properties%S2calc

Type: float
Description: Electron spin S**2 expectation value.

Properties%S2pure

Type: float
Description: Exact electron spin S**2 expectation value s(s+1), where s is a half-integer value.

Properties%Source Function (cp,nuc)

Type: float_array
Description: ?

Properties%Subtype(#)

Type: string_fixed_length
Description: Extra detail about the property. For a charge property this could be Mulliken.

Properties%Type(#)

Type: string
Description: Type of the property, like energy, gradients, charges, etc.

Properties%Value(#)

Type: float_array
Description: The value(s) of the property.

Properties%VDDBondInd

Type: int_array
Description: Indices of atoms for VVD bond (internal atom order).
Shape: [VDDBonds, 2]

Properties%VDDBonds

Type: int
Description: Number of VDD bonds?

Properties%VDDBondVal

Type: float_array
Description: Values of the VVD bonds.
Shape: [VDDBonds]

Properties%Voronoi chrg per irrep

Type: float_array
Description: Voronoi (and other) atomic charges per irreducible representation.
Shape: [Molecule%nAtoms, Symmetry%nsym, 8]

QMFQ

Section content: Why is this in the ams.rkf file and not in the adf.rkf file?

QMFQ%atoms to index

Type: int_array
Description: ?

QMFQ%atoms to mol label

Type: int_array
Description: ?

QMFQ%charge constraints

Type: float_array
Description: ?

QMFQ%external xyz

Type: float_array
Description: ?

QMFQ%fde atoms to index

Type: int_array
Description: ?

QMFQ%fde atoms to mol label

Type: int_array
Description: ?

QMFQ%fde charge constraints

Type: float_array
Description: ?

QMFQ%fde external xyz

Type: float_array
Description: ?

QMFQ%fde index to mol label

Type: int_array
Description: ?

QMFQ%fde type index

Type: int_array
Description: ?

QMFQ%index to mol label

Type: int_array
Description: ?

QMFQ%type alpha

Type: float_array
Description: ?

QMFQ%type chi

Type: float_array
Description: ?

QMFQ%type eta

Type: float_array
Description: ?

QMFQ%type index

Type: int_array
Description: ?

QMFQ%type name

Type: string
Description: ?

QMFQ%type rmu

Type: float_array
Description: ?

QMFQ%type rq

Type: float_array
Description: ?

Reference Eigenvector

Section content: Reference eigenvector to Excited State Geometry Optimization.

Reference Eigenvector%Eigenvector

Type: float_array
Description: ?

Reference Eigenvector%Energy

Type: float
Description: ?

Reference Eigenvector%nstate

Type: int
Description: ?

Response Data

Section content: ?

Response Data%npnts

Type: int
Description: ?

Response Data%polarizabilities

Type: float_array
Description: ?

RPA energies

Section content: ?

RPA energies%Direct RPA correlation

Type: float
Description: ?

RPA energies%GM Delta P correlation

Type: float_array
Description: ?

RPA energies%RPA correlation

Type: float
Description: ?

RPA energies%RPA exchange

Type: float
Description: ?

RPA energies%RPA xc

Type: float_array
Description: ?

RPA energies%SOS-MP2 correlation

Type: float
Description: ?

RPA energies%SOX

Type: float
Description: ?

SCF

Section content: SCF related data

sDFT Energy

Section content: FDE related data

sDFT Energy%Electron electron repulsion

Type: float_array
Description: Electron electron repulsion.

sDFT Energy%Non-additive kinetic energy

Type: float
Description: Non-additive kinetic energy.

sDFT Energy%Non-additive xc energy

Type: float
Description: Non-additive xc energy.

sDFT Energy%Nuclear electron attraction

Type: float_array
Description: Nuclear-electron attractions.

sDFT Energy%Nuclear repulsion

Type: float_array
Description: Nuclear-nuclear repulsions.

sDFT Energy%Subsystem total energies

Type: float_array
Description: Subsystem total energies.

sDFT Energy%Total elel repulsion

Type: float
Description: Total electron-electron repulsion.

sDFT Energy%Total elstat interaction

Type: float
Description: Total elstat interaction.

sDFT Energy%Total interaction energy

Type: float
Description: Total interaction energy.

sDFT Energy%Total nucel attraction

Type: float
Description: Total nuclear-electron attraction.

sDFT Energy%Total nuclear repulsion

Type: float
Description: Total nuclear-nuclear repulsion.

sDFT Energy%Total sDFT energy

Type: float
Description: Total sDFT energy.

SFO popul

Section content: SFO population analysis.

SFO popul%number of contributions

Type: int_array
Description: Number of large SFO contributions per MO. Typically size [SFOs%number], in spin-orbit coupled calculation size [2*SFOs%number].

SFO popul%sfo_grosspop

Type: float_array
Description: Gross populations of both core orthogonalization functions and SFOs per symmetry.

SFO popul%sfo_index

Type: int_array
Description: SFO index for each large SFO contribution.

SFO popul%sfo_pop

Type: float_array
Description: Large SFO contributions in MOs.

SFO_Fock

Section content: Fock matrix on SFO basis.

SFO_Overlap

Section content: SFO overlap matrix.

SFOs

Section content: SFO related data.

SFOs%energy

Type: float_array
Description: Fragment orbital energies.
Shape: [number]

SFOs%energy_B

Type: float_array
Description: Fragment orbital energies, for spin B.
Shape: [number]

SFOs%escale

Type: float_array
Description: ZORA only: scaled ZORA fragment orbital energies.
Shape: [number]

SFOs%escale_B

Type: float_array
Description: ZORA only: scaled ZORA fragment orbital energies for spin B.
Shape: [number]

SFOs%fragment

Type: int_array
Description: Fragment number. Only the number of the first fragment is given in case of symmetry-related fragments.
Shape: [number]

SFOs%fragorb

Type: int_array
Description: Fragment orbital number in fragment. Only the number on the first fragment is given in case of symmetry-related fragments.
Shape: [number]

SFOs%fragtype

Type: lchar_string_array
Description: Fragment type for each SFO.
Shape: [number]

SFOs%ifo

Type: int_array
Description: SFO numbers in symmetry irrep of the total system.
Shape: [number]

SFOs%isfo

Type: int_array
Description: Fragment orbital numbers in symmetry irrep of the fragment.
Shape: [number]

SFOs%number

Type: int
Description: Total number of (symmetrized) fragment orbitals (SFOs).

SFOs%occupation

Type: float_array
Description: Fragment orbital occupation numbers.
Shape: [number]

SFOs%occupation_B

Type: float_array
Description: Fragment orbital occupation numbers, for spin B.
Shape: [number]

SFOs%site_energy

Type: float_array
Description: Site energy.
Shape: [number]

SFOs%site_energy_B

Type: float_array
Description: Site energies, for spin B.
Shape: [number]

SFOs%site_lowdin_energy

Type: float_array
Description: Site Lowdin energies
Shape: [number]

SFOs%site_lowdin_energy_B

Type: float_array
Description: Site Lowdin energies, for spin B
Shape: [number]

SFOs%subspecies

Type: lchar_string_array
Description: Fragment orbital symmetry label including subspecies for each SFO.
Shape: [number]

Spin operator matrix

Section content: Spin operator matrix.

Spin_orbit

Section content: Section for spin-orbit coupling.

Spin_orbit%Bcoef

Type: float_array
Description: Arrays with B-coefficients as given in PhD thesis J.G. Snijders (1979) p102.

SUB1!*

Section content: Data for SUBEXCI.

SUB2!*

Section content: Data for SUBEXCI.

SUBEXCI

Section content: Data for SUBEXCI.

SumFrag C energies

Section content: Sum of fragment correlation energies.

SumFrag X energies

Section content: Sum of fragment exchange energies.

SumFrag XC energies

Section content: Sum of fragment XC energies.

SymFit

Section content: Data for the STO fit procedure.

Symmetry

Section content: Data related to the symmetry of the molecule.

Symmetry%faith

Type: float_array
Description: The symmetry operator matrices.
Shape: [3, 3, nogr]

Symmetry%grouplabel

Type: string
Description: Schoenflies symbol of the symmetry group.

Symmetry%idcg

Type: int_array
Description: Array with for each combination of a rel. symmetry and a non-relativistic one a 1 if this non-relat. symmetry is in the rel. symmetry else a 0.
Shape: [nrsym, nsym]

Symmetry%igr

Type: int
Description: Point group identification number. 1: atom, 10: c(lin), 20: d(lin), 30: t(d), 60: o(h), 100: c(n), 200: c(nh), 400: c(nv), 450: d(n), 500: d(nh), 600: d(nd), 700: c(i), 800: c(s), 999: nosym

Symmetry%isingtrip excitations

Type: int
Description: Integer indicating what kind of TD-DFT excitations are calculated.

Symmetry%ja1ok

Type: int_array
Description: An array (1:npeq), with values 0 or 1. 1=the pair density can be fitted using A1 fit functions only. 0=all fit functions (on the involved atoms) are to be used. The value 1 may arise because of symmetry properties, or because the distance between the atoms is so large that the inaccuracy from using only A1 fit functions can be neglected.
Shape: [npeq]

Symmetry%jasym

Type: int_array
Description: An array that runs over the npeq sets of equivalent atom pairs. Its value gives for the indicated the set the number of pairs in that set.
Shape: [npeq]

Symmetry%jjsym

Type: int_array
Description: An array that runs over the npeq sets of symmetry equivalent atom pairs. Its value gives for the indicated set the index of a (c.f. the first) atom pair in that set.

Symmetry%jsyml

Type: int_array
Description: For each of the nsym representations: if it belongs to a one-dimensional irrep, the value is 1, otherwise: for the first subspecies in the irrep the value is the dimension of the irrep, for the other subspecies in the same irrep the value is 0.
Shape: [nsym]

Symmetry%lnoci

Type: bool
Description: If symmetry is NOSYM or C(I) lnoci = true, otherwise false.

Symmetry%lrep2do excitations

Type: bool_array
Description: Which irrep subspecies [irrep,subspecies] calculated in TD-DFT excitations.
Shape: [20, 5]

Symmetry%lrep2do excitations ST

Type: bool_array
Description: Which irrep subspecies [irrep,subspecies] calculated in TD-DFT singlet-triplet excitations.
Shape: [20, 5]

Symmetry%napp

Type: int_array
Description: An array that stores for each atom the number of the symmetry set it belongs to.
Shape: [Geometry%nnuc]

Symmetry%ncbs

Type: int_array
Description: The number of core orthogonalization functions in the corresponding irrep.
Shape: [nsym]

Symmetry%ndim excitations

Type: int_array
Description: Dimension (number of subspecies) of the irreps used in TD-DFT excitations.
Shape: [nsym excitations]

Symmetry%nfcn

Type: int_array
Description: Number of primitive functions in the corresponding irrep.
Shape: [nsym]

Symmetry%ngr

Type: int
Description: One of the integer-code components that fix the symmetry group. See routine adf/maisya

Symmetry%noat

Type: int_array
Description: Map between normal list of atoms and symmetry sets.
Shape: [Geometry%nnuc]

Symmetry%nogr

Type: int
Description: The number of symmetry operators. NB, for the special cases of infinite symmetries, only the operators corresponding to finite elements are counted. Therefore, ATOM has nogr=1 (only the unit operator); C(LIN) has nogr=1, D(LIN) has nogr=2

Symmetry%norb

Type: int_array
Description: For each of the nsym representations the number of basis function combinations (SFOs) that belong to it.
Shape: [nsym]

Symmetry%norboc

Type: int_array
Description: An array (-2:2,nsym). The column runs over the symmetry representations. The positive row indices (1,2) specify for spin-A and spin-B (the latter only if the calculation is spin-unrestricted), the highest non-empty orbital. The negative indices (-1,-2) specify for spin-A and spin-B (if the unrestricted fragment option is used) the total number of non-empty SFOs. The zero row index specifies the number of non-empty SFOs, before applying any fragment occupation changes.

Symmetry%notyps

Type: int_array
Description: For each set of symmetry equivalent atoms, the atom type to which the set belongs.
Shape: [nsetat]

Symmetry%npeq

Type: int
Description: The number of symmetry unique pairs of atoms.

Symmetry%nratst

Type: int_array
Description: Number of atoms in each set of symmetry equivalent atoms.
Shape: [nsetat]

Symmetry%nrorb

Type: int_array
Description: For each of the nrsym double group representations the number of spinors that belong to it.
Shape: [nrsym]

Symmetry%nroroc

Type: int_array
Description: The indices (1,irsym) specifies for each double group irrep irsym the highest non-empty spinor. Indices (2,irsym) unused.
Shape: [2, nrsym]

Symmetry%nrsym

Type: int
Description: Number of double group irreps.

Symmetry%nsetat

Type: int
Description: Number of sets of symmetry equivalent atoms.

Symmetry%nsym

Type: int
Description: Number of irreps.

Symmetry%nsym excitations

Type: int
Description: Number of irreps used in TD-DFT excitations.

Symmetry%nsymdav excitations

Type: int_array
Description: Calculated nr of TD-DFT excitations for each irrep subspecies [irrep,subspecies].
Shape: [20, 5]

Symmetry%nsymdav excitations ST

Type: int_array
Description: Calculated nr of TD-DFT singlet-triplet excitations for each irrep subspecies [irrep,subspecies].
Shape: [20, 5]

Symmetry%nsymden excitations

Type: int_array
Description: Maximum nr of TD-DFT excitations for each irrep subspecies [irrep,subspecies].
Shape: [20, 5]

Symmetry%ntr

Type: int_array
Description: For each atom A and each symmetry operator R, the atom onto with A is mapped by R. The row index runs over all symmetry operators, the column index over the atoms.
Shape: [nogr, Geometry%nnuc]

Symmetry%ntr_setat

Type: int_array
Description: A condensed variety of array ntr: the columns are not the atoms, but the nsetat sets of symmetry equivalent atoms. The value is the index of the atom, onto which a representative (c.f. the first) atom of the indicated symmetry set is mapped by the given symmetry operator.

Symmetry%rep-D

Type: int
Description: max. length of array for repr. matrices.

Symmetry%rep-I

Type: float_array
Description: Imaginary part array with double group repr. matrices.
Shape: [rep-D+1]

Symmetry%rep-R

Type: float_array
Description: Real part array with double group repr. matrices.
Shape: [rep-D+1]

Symmetry%rep-S

Type: float_array
Description: Representation matrices for single group.
Shape: [nogr, nogr]

Symmetry%repr

Type: float_array
Description: Representation matrices.

Symmetry%reprdim

Type: int_array
Description: Dimension (number of subspecies) of the double-group irreducible representation.
Shape: [nrsym]

Symmetry%symlab

Type: lchar_string_array
Description: Labels of the irreps.
Shape: [nsym]

Symmetry%symlab excitations

Type: lchar_string_array
Description: Labels of the irreps used in TD-DFT excitations.
Shape: [nsym excitations]

Symmetry%symlabr

Type: lchar_string_array
Description: Labels of the double group irreps.
Shape: [nrsym]

Symmetry%vecdimension excitations

Type: int
Description: Maximum number of the dimension of an eigenvector in TD-DFT excitations.

Thermodynamics

Section content: Thermodynamic properties computed from normal modes.

Thermodynamics%Enthalpy

Type: float_array
Description: Enthalpy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Entropy rotational

Type: float_array
Description: Rotational contribution to the entropy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Entropy total

Type: float_array
Description: Total entropy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Entropy translational

Type: float_array
Description: Translational contribution to the entropy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Entropy vibrational

Type: float_array
Description: Vibrational contribution to the entropy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Gibbs free Energy

Type: float_array
Description: Gibbs free energy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Heat Capacity rotational

Type: float_array
Description: Rotational contribution to the heat capacity.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Heat Capacity total

Type: float_array
Description: Total heat capacity.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Heat Capacity translational

Type: float_array
Description: Translational contribution to the heat capacity.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Heat Capacity vibrational

Type: float_array
Description: Vibrational contribution to the heat capacity.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Inertia direction vectors

Type: float_array
Description: Inertia direction vectors.
Shape: [3, 3]

Thermodynamics%Internal Energy rotational

Type: float_array
Description: Rotational contribution to the internal energy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Internal Energy total

Type: float_array
Description: Total internal energy.
Unit: a.u.

Thermodynamics%Internal Energy translational

Type: float_array
Description: Translational contribution to the internal energy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Internal Energy vibrational

Type: float_array
Description: Vibrational contribution to the internal energy.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%lowFreqEntropy

Type: float_array
Description: Entropy contributions from low frequencies (see ‘lowFrequencies’).
Unit: a.u.
Shape: [nLowFrequencies]

Thermodynamics%lowFreqHeatCapacity

Type: float_array
Description: Heat capacity contributions from low frequencies (see ‘lowFrequencies’).
Unit: a.u.
Shape: [nLowFrequencies]

Thermodynamics%lowFreqInternalEnergy

Type: float_array
Description: Internal energy contributions from low frequencies (see ‘lowFrequencies’).
Unit: a.u.
Shape: [nLowFrequencies]

Thermodynamics%lowFrequencies

Type: float_array
Description: Frequencies below 20 cm^-1 (contributions from frequencies below 20 cm^-1 are not included in vibrational sums, and are saved separately to ‘lowFreqEntropy’, ‘lowFreqInternalEnergy’ and ‘lowFreqInternalEnergy’). Note: this does not apply to RRHO-corrected quantities.
Unit: cm^-1
Shape: [nLowFrequencies]

Thermodynamics%Moments of inertia

Type: float_array
Description: Moments of inertia.
Unit: a.u.
Shape: [3]

Thermodynamics%nLowFrequencies

Type: int
Description: Number of elements in the array lowFrequencies.

Thermodynamics%nTemperatures

Type: int
Description: Number of temperatures.

Thermodynamics%Pressure

Type: float
Description: Pressure used.
Unit: atm

Thermodynamics%RRHOCorrectedHeatCapacity

Type: float_array
Description: Heat capacity T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%RRHOCorrectedInternalEnergy

Type: float_array
Description: Internal energy T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%RRHOCorrectedTS

Type: float_array
Description: T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%Temperature

Type: float_array
Description: List of temperatures at which properties are calculated.
Unit: a.u.
Shape: [nTemperatures]

Thermodynamics%TS

Type: float_array
Description: T*S, i.e. temperature times entropy.
Unit: a.u.
Shape: [nTemperatures]

Total C energies

Section content: Total correlation energies.

Total Energy

Section content: Data related to a total energy calculation.

Total X energies

Section content: Total exchange energies.

Total XC energies

Section content: Total XC energies.

TransferIntegrals

Section content: Charge transfer integrals relevant for hole or electron mobility calculations. Electronic coupling V (also known as effective (generalized) transfer integrals J_eff) V = (J-S(e1+e2)/2)/(1-S^2). For electron mobility calculations the fragment LUMOs are considered. For hole mobility calculations the fragment HOMOs are considered.

TransferIntegrals%e1(electron)

Type: float
Description: Site energy LUMO fragment 1.
Unit: hartree

TransferIntegrals%e1(hole)

Type: float
Description: Site energy HOMO fragment 1.
Unit: hartree

TransferIntegrals%e2(electron)

Type: float
Description: Site energy LUMO fragment 2.
Unit: hartree

TransferIntegrals%e2(hole)

Type: float
Description: Site energy HOMO fragment 2.
Unit: hartree

TransferIntegrals%J(charge recombination 12)

Type: float
Description: Charge transfer integral HOMO fragment 1 - LUMO fragment 2 for charge recombination 1-2.
Unit: hartree

TransferIntegrals%J(charge recombination 21)

Type: float
Description: Charge transfer integral LUMO fragment 1 - HOMO fragment 2 for charge recombination 2-1.
Unit: hartree

TransferIntegrals%J(electron)

Type: float
Description: Charge transfer integral LUMO fragment 1 - LUMO fragment 2 for electron transfer.
Unit: hartree

TransferIntegrals%J(hole)

Type: float
Description: Charge transfer integral HOMO fragment 1 - HOMO fragment 2 for hole transfer.
Unit: hartree

TransferIntegrals%S(charge recombination 12)

Type: float
Description: Overlap integral HOMO fragment 1 - LUMO fragment 2 for charge recombination 1-2.

TransferIntegrals%S(charge recombination 21)

Type: float
Description: Overlap integral LUMO fragment 1 - HOMO fragment 2 for charge recombination 2-1.

TransferIntegrals%S(electron)

Type: float
Description: Overlap integral LUMO fragment 1 - LUMO fragment 2.

TransferIntegrals%S(hole)

Type: float
Description: Overlap integral HOMO fragment 1 - HOMO fragment 2.

TransferIntegrals%V(charge recombination 12)

Type: float
Description: Effective charge transfer integral HOMO fragment 1 - LUMO fragment 2 for charge recombination 1-2.
Unit: hartree

TransferIntegrals%V(charge recombination 21)

Type: float
Description: Effective charge transfer integral LUMO fragment 1 - HOMO fragment 2 for charge recombination 2-1.
Unit: hartree

TransferIntegrals%V(electron)

Type: float
Description: Effective transfer integral LUMO fragment 1 - LUMO fragment 2 for electron transfer.
Unit: hartree

TransferIntegrals%V(hole)

Type: float
Description: Effective transfer integral HOMO fragment 1 - HOMO fragment 2 for hole transfer.
Unit: hartree

TransferIntegrals%Vtot(charge recombination 12)

Type: float
Description: Total electronic coupling for charge recombination 1-2.
Unit: hartree

TransferIntegrals%Vtot(charge recombination 21)

Type: float
Description: Total electronic coupling for charge recombination 2-1.
Unit: hartree

TransferIntegrals%Vtot(electron)

Type: float
Description: Total electronic coupling for electron transfer.
Unit: hartree

TransferIntegrals%Vtot(hole)

Type: float
Description: Total electronic coupling for hole transfer.
Unit: hartree

VCDTools

Section content: VCDTools data: VCD analysis.

Vibrations

Section content: Information related to molecular vibrations.

Vibrations%ExcitedStateLifetime

Type: float
Description: Raman excited state lifetime.
Unit: hartree

Vibrations%ForceConstants

Type: float_array
Description: The force constants of the vibrations.
Unit: hartree/bohr^2
Shape: [nNormalModes]

Vibrations%Frequencies[cm-1]

Type: float_array
Description: The vibrational frequencies of the normal modes.
Unit: cm^-1
Shape: [nNormalModes]

Vibrations%Intensities[km/mol]

Type: float_array
Description: The intensity of the normal modes.
Unit: km/mol
Shape: [nNormalModes]

Vibrations%IrReps

Type: lchar_string_array
Description: Symmetry symbol of the normal mode.
Shape: [nNormalModes]

Vibrations%ModesNorm2

Type: float_array
Description: Norms of the rigid motions.
Shape: [nNormalModes+nRigidModes]

Vibrations%ModesNorm2*

Type: float_array
Description: Norms of the rigid motions (for a given irrep…?).
Shape: [nNormalModes+nRigidModes]

Vibrations%nNormalModes

Type: int
Description: Number of normal modes.

Vibrations%NoWeightNormalMode(#)

Type: float_array
Description: ?.
Shape: [3, Molecule%nAtoms]

Vibrations%NoWeightRigidMode(#)

Type: float_array
Description: ?
Shape: [3, Molecule%nAtoms]

Vibrations%nRigidModes

Type: int
Description: Number of rigid modes.

Vibrations%nSemiRigidModes

Type: int
Description: Number of semi-rigid modes.

Vibrations%PVDOS

Type: float_array
Description: Partial vibrational density of states.
Values range: [0.0, 1.0]
Shape: [nNormalModes, Molecule%nAtoms]

Vibrations%RamanDepolRatioLin

Type: float_array
Description: Raman depol ratio (lin).
Shape: [nNormalModes]

Vibrations%RamanDepolRatioNat

Type: float_array
Description: Raman depol ratio (nat).
Shape: [nNormalModes]

Vibrations%RamanIncidentFreq

Type: float
Description: Raman incident light frequency.
Unit: hartree

Vibrations%RamanIntens[A^4/amu]

Type: float_array
Description: Raman intensities
Unit: A^4/amu
Shape: [nNormalModes]

Vibrations%ReducedMasses

Type: float_array
Description: The reduced masses of the normal modes.
Unit: a.u.
Values range: [0, ‘\infinity’]
Shape: [nNormalModes]

Vibrations%RotationalStrength

Type: float_array
Description: The rotational strength of the normal modes.
Shape: [nNormalModes]

Vibrations%TransformationMatrix

Type: float_array
Description: ?
Shape: [3, Molecule%nAtoms, nNormalModes]

Vibrations%VROACIDBackward

Type: float_array
Description: VROA Circular Intensity Differential: Backward scattering.
Unit: 10⁻3
Shape: [nNormalModes]

Vibrations%VROACIDDePolarized

Type: float_array
Description: VROA Circular Intensity Differential: Depolarized scattering.
Unit: 10⁻3
Shape: [nNormalModes]

Vibrations%VROACIDForward

Type: float_array
Description: VROA Circular Intensity Differential: Forward scattering.
Unit: 10⁻3
Shape: [nNormalModes]

Vibrations%VROACIDPolarized

Type: float_array
Description: VROA Circular Intensity Differential: Polarized scattering.
Unit: 10⁻3
Shape: [nNormalModes]

Vibrations%VROADeltaBackward

Type: float_array
Description: VROA Intensity: Backward scattering.
Unit: 10⁻3 A^4/amu
Shape: [nNormalModes]

Vibrations%VROADeltaDePolarized

Type: float_array
Description: VROA Intensity: Depolarized scattering.
Unit: 10⁻3 A^4/amu
Shape: [nNormalModes]

Vibrations%VROADeltaForward

Type: float_array
Description: VROA Intensity: Forward scattering.
Unit: 10⁻3 A^4/amu
Shape: [nNormalModes]

Vibrations%VROADeltaPolarized

Type: float_array
Description: VROA Intensity: Polarized scattering.
Unit: 10⁻3 A^4/amu
Shape: [nNormalModes]

Vibrations%ZeroPointEnergy

Type: float
Description: Vibrational zero-point energy.
Unit: hartree

XAS DATA

Section content: XAS data.

XCRangeSeparated

Section content: ?

XCRangeSeparated%CAMTypeCalculation

Type: bool
Description: ?

XCRangeSeparated%currentRegion

Type: int
Description: ?

XCRangeSeparated%DFTLongRange

Type: bool
Description: ?

XCRangeSeparated%DFTOnly

Type: bool
Description: ?

XCRangeSeparated%ExactLongRange

Type: bool
Description: ?

XCRangeSeparated%ExcludeHF

Type: bool
Description: ?

XCRangeSeparated%HFOnly

Type: bool
Description: ?

XCRangeSeparated%RangeSeparated

Type: bool
Description: ?

XCRangeSeparated%Region_coefficient

Type: float_array
Description: ?
Shape: [10]

XCRangeSeparated%Region_gamma

Type: float_array
Description: ?
Shape: [10]

XCRangeSeparated%Region_IsDFT

Type: bool_array
Description: ?
Shape: [10]

XCRangeSeparated%Region_IsExactExchange

Type: bool_array
Description: ?
Shape: [10]

XES DATA

Section content: XES data.

ZFS

Section content: ?

ZFS%Dtensor

Type: float_array
Description: ?

ZFS%DtensorDiag

Type: float_array
Description: ?

ZFS%ZFSPrincipleAxis

Type: float_array
Description: ?

ZlmFit_*

Section content: Data related to the density fitting procedure (ZlmFit).

ZlmFitConfig

Section content: Configuration options for the Zlm density fit.

ZlmFitConfig%densityThresh

Type: float_array
Description: Threshold for the density.
Shape: [nAtoms]

ZlmFitConfig%gridAngOrder

Type: int_array
Description: Angular order (Lebedev grid) per atom.
Shape: [nAtoms]

ZlmFitConfig%lMaxExpansion

Type: int_array
Description: Maximum l-value for the fit functions per atom.
Shape: [nAtoms]

ZlmFitConfig%nAtoms

Type: int
Description: Number of atoms.

ZlmFitConfig%nRadialPoints

Type: int_array
Description: Number of radial points per atom.
Shape: [nAtoms]

ZlmFitConfig%partitionFunThresh

Type: float_array
Description: Threshold for the partition function.
Shape: [nAtoms]

ZlmFitConfig%partitionSizeAdjustment

Type: bool
Description: Atom dependent partition size?

ZlmFitConfig%potentialThresh

Type: float_array
Description: Threshold for the potential.
Unit: a.u.
Shape: [nAtoms]

ZlmFitConfig%pruning

Type: bool
Description: Whether or not to prune.

ZlmFitConfig%pruningGridAngOrder

Type: int
Description: ?.

ZlmFitConfig%pruningL

Type: int
Description: ?.

ZlmFitConfig%pruningThreshDist

Type: float
Description: Distance threshold for pruning.
Unit: bohr