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.