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.

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