# Keywords¶

## Links to manual entries¶

## Summary of all keywords¶

### Engine ADF¶

`A1Fit`

- Type
Float

- Default value
10.0

- Unit
Angstrom

- GUI name
Symmetric fit for distance >

- Description
STO-Fit keyword: distance between atoms, in Angstrom. The symmetric fit approximation is applied only for atoms farther apart.

`AccurateGradients`

- Type
Bool

- Default value
No

- Description
Print the nuclear gradients with more digits than usual.

`AddDiffuseFit`

- Type
Bool

- Default value
No

- GUI name
Add diffuse functions in fit: Yes

- Description
STO-Fit keyword: One can get more diffuse fit functions by setting this to True.

`AllDipMat`

- Type
Bool

- Default value
No

- Description
Print all dipole matrix elements between occupied and virtual Kohn-Sham orbitals.

`Allow`

- Type
String

- Recurring
True

- Description
Controlled aborts can in some cases be overruled. Of course, the checks have been inserted for good reasons and one should realize that ignoring them probably produces incorrect results or may lead to a program-crash.

`AllPoints`

- Type
Bool

- Default value
No

- GUI name
Force use of all points

- Description
ADF makes use of symmetry in the numerical integrations. Points are generated for the irreducible wedge, a symmetry unique sub region of space. Optionally the symmetry equivalent points are also used. This is achieved by setting this key to True.

`AnalyticalFreq`

- Type
Block

- Description
Define options for analytical frequencies.

`B1Size`

- Type
Float

- Description
Sparse grid max memory size

`B1Thresh`

- Type
Float

- Default value
1e-10

- Description
MMGF_DENB1 and MMGF_GRADB1 cutoff values

`Check_CPKS_From_Iteration`

- Type
Integer

- Default value
1

- Description
Solution of the CPKS equations is an iterative process, and convergence is achieved if the difference between U1 matrix of successive iterations falls below a certain threshold. This key can be used to determine at which iteration the checking should start taking place.

`Debug`

- Type
String

- Description
For debugging purposes. Options: fit, hessian, b1, densities, numbers, symmetry, all.

`Hessian`

- Type
Multiple Choice

- Default value
reflect

- Options
[reflect, average]

- Description
Whether the final Hessian is obtained by reflecting or averaging?

`Max_CPKS_Iterations`

- Type
Integer

- Default value
20

- Description
Calculating the analytical frequencies requires the solution of the Coupled Perturbed Kohn-Sham (CPKS) equations, which is an iterative process. If convergence is not achieved (a warning will be printed in the output if this is the case) then this subkey can be used to increase the number of iterations, although convergence is not guaranteed. The user required accuracy of the U1 matrix, as well as the ADF integration accuracy, can effect the rates of convergence.

`Print`

- Type
String

- Description
Primarily for debugging purposes. Options: eigs, u1, parts. Choosing EIGS results in the print out of the MO eigenvectors, while U1 results in the print out of the U1 matrices. Except for small molecules this will result in a lot of data being output, and so they are not recommended. Choosing PARTS results in the print out of various sub-hessians that add up to give the final analytical hessian.

`PrintNormalModeAnalysis`

- Type
Bool

- Default value
No

- Description
Request ADF to print analysis of the normal modes independently of AMS.

`U1_Accuracy`

- Type
Float

- Default value
5.0

- Description
Solution of the CPKS equations is an iterative process, and convergence is achieved if the difference between U1 matrix of successive iterations falls below a certain threshold. This subkey can be used to set the threshold. The accuracy of the U1 will be 10**(-x). So, the higher the number the more accurate the U1 will be. While this parameter effects the accuracy of the frequencies, other factors also effect the accuracy of the frequencies, especially the ADF integration accuracy.

`AOMat2File`

- Type
Bool

- Default value
No

- Description
Write PMatrix, Fock matrix, and overlap matrix on AO basis to file for future analysis purposes

`AOResponse`

- Type
Block

- Description
If the block key AORESPONSE is used, by default, the polarizability is calculated. Note that if the molecule has symmetry the key ALLPOINTS should be included

`ALDA`

- Type
Bool

- Default value
No

- Description
Use ALDA only

`Alpha`

- Type
Bool

- Default value
No

- Description
Calculate linear response

`Beta`

- Type
Bool

- Default value
No

- Description
Will use 2n+1 rule to calculate beta.

`CALCTRANSFORMPROP`

- Type
String

- Description
Transformation Properties of Polarizabilities

`Components`

- Type
String

- Description
Limit the tensor components to the specified ones. Using this option may save the computation time. Options: XX, XY, XZ, YX, YY, YZ, ZX, ZY, ZZ

`Cubic`

- Type
Bool

- Default value
No

- Description
Calculate cubic response

`Damp`

- Type
Float

- Default value
0.4

- Description
Specify damping for non-acceleration iteration

`Debug`

- Type
Integer

- Default value
0

- Description
Debug level for AOResponse.

`DoNothing`

- Type
Bool

- Default value
No

- Description
Do nothing.

`EFG`

- Type
Block

- Description
Perform a Mulliken type analysis of the EFG principal components, and an analysis in terms of canonical MOs.

`Atom`

- Type
Integer

- Default value
1

- Description
The number of the nucleus at which the EFG is to be analyzed (ADF input ordering).

`NBO`

- Type
Bool

- Default value
No

- Description
Perform an NBO/NLMO analysis of the EFG. Requires a series of calculations. See documentation.

`Nuc`

- Type
Integer

- Default value
1

- Description
The number of the nucleus at which the EFG is to be analyzed (ADF internal atom ordering).

`Thresh`

- Type
Float

- Default value
0.05

- Description
The threshold for printing the EFG-NBO contributions. The default is 0.05, which means that only orbitals with absolute value contribution larger than 5% of the total EFG are printed. To increase the number of contributions printed, specify a smaller threshold.

`EFIOR`

- Type
Bool

- Default value
No

- Description

`EFISHG`

- Type
Bool

- Default value
No

- Description

`EFPLOT`

- Type
Bool

- Default value
No

- Description

`EL_DIPOLE_EL_DIPOLE`

- Type
String

- Description

`EL_DIPOLE_EL_OCTUPOLE`

- Type
String

- Description

`EL_DIPOLE_EL_QUADRUPOLE`

- Type
String

- Description

`EL_DIPOLE_MAG_DIPOLE`

- Type
String

- Description

`EL_DIPOLE_MAG_QUADRUPOLE`

- Type
String

- Description

`EL_QUADRUPOLE_EL_QUADRUPOLE`

- Type
String

- Description

`EL_QUADRUPOLE_MAG_DIPOLE`

- Type
String

- Description

`EOPE`

- Type
Bool

- Default value
No

- Description

`FitAODeriv`

- Type
Bool

- Default value
No

- Description
Use FITAODERIV for Coulomb potential

`Frequencies`

- Type
Float List

- Default value
[0.0]

- Unit
eV

- Description
List of frequencies of incident light, the perturbing field, at which the time-dependent properties will be calculated.

`GIAO`

- Type
Bool

- Default value
No

- Description
Use gauge-included atomic orbitals

`Gamma`

- Type
Bool

- Default value
No

- Description
Will use 2n+1 rule to calculate gamma.

`HirshPol`

- Type
Bool

- Default value
No

- Description
Hirshfeld Polarizability of fragments

`IDRI`

- Type
Bool

- Default value
No

- Description

`LifeTime`

- Type
Float

- Unit
Hartree

- Description
Specify the resonance peak width (damping) in Hartree units. Typically the lifetime of the excited states is approximated with a common phenomenological damping parameter. Values are best obtained by fitting absorption data for the molecule, however, the values do not vary a lot between similar molecules, so it is not hard to estimate values. A value of 0.004 Hartree was used in Ref. [266].

`MAG_DIPOLE_MAG_DIPOLE`

- Type
String

- Description

`MagOptRot`

- Type
Bool

- Default value
No

- Description
Calculate magneto-optical rotation

`MagneticPert`

- Type
Bool

- Default value
No

- Description
Use magnetic field as a perturbation

`NBO`

- Type
Bool

- Default value
No

- Description
Perform NBO analysis

`NoCore`

- Type
Bool

- Default value
No

- Description
if NOCORE is set we skip the core potential in diamagnetic term and/or in the unperturbed density of the CPKS solvers

`OKE`

- Type
Bool

- Default value
No

- Description

`OPTICALR`

- Type
Bool

- Default value
No

- Description

`OpticalRotation`

- Type
Bool

- Default value
No

- Description
Calculate optical rotation

`QuadBeta`

- Type
Bool

- Default value
No

- Description
Quadrupole operators with beta tensor

`QuadPert`

- Type
Bool

- Default value
No

- Description
Calculate quadrupole-quadrupole polarizability

`Quadratic`

- Type
Bool

- Default value
No

- Description
Calculate quadratic response

`Quadrupole`

- Type
Bool

- Default value
No

- Description
Calculate dipole-quadrupole polarizability

`Raman`

- Type
Bool

- Default value
No

- Description

`SCF`

- Type
String

- Description
Specify CPKS parameters such as the degree of convergence and the maximum number of iterations: NOCYC - disable self-consistence altogetherNOACCEL - disable convergence accelerationCONV - convergence criterion for CPKS. The default value is 10-6 . The value is relative to the uncoupled result (i.e. to the value without self-consistence).ITER - maximum number of CPKS iterations, 50 by default.Specifying ITER=0 has the same effect as specifying NOCYC.

`SHG`

- Type
Bool

- Default value
No

- Description

`STATIC`

- Type
Bool

- Default value
No

- Description

`THG`

- Type
Bool

- Default value
No

- Description

`TPA`

- Type
Bool

- Default value
No

- Description

`Traceless`

- Type
Bool

- Default value
No

- Description
Traceless quadrupole tensors

`VROA`

- Type
Bool

- Default value
No

- Description
Calculate Vibrational Raman Optical Activity.

`VelocityOrd`

- Type
Bool

- Default value
No

- Description
Use VelocityOrd without GIAOs

`XAlpha`

- Type
Bool

- Default value
No

- Description
Xalpha potential

`Aromaticity`

- Type
Non-standard block

- Description
Calculate aromaticity indicators, i.e. the matrix of localization/delocalization indices (LI-DI), Iring (ring index) and MCI (multi center index) aromaticity indices.

`AtomicChargesTypeForAMS`

- Type
Multiple Choice

- Default value
Mulliken

- Options
[Mulliken, Hirshfeld, CM5, Voronoi, MDC-M, MDC-D, MDC-Q, QTAIM]

- GUI name
Atomic charges for AMS

- Description
Type of atomic charges to be used by AMS. Note that some of these atomic charges are computed and printed by default in ADF. Hirshfeld charges are available only for default atomic fragments.

`Balance`

- Type
Bool

- Default value
No

- Description
Measure the actual speed of the nodes in the parallel machine

`Basis`

- Type
Block

- Description
Definition of the basis set

`Core`

- Type
Multiple Choice

- Default value
Large

- Options
[None, Small, Large]

- GUI name
Frozen core

- Description
Select the size of the frozen core you want to use. Small and Large will be interpreted within the basis sets available (of the selected quality), and might refer to the same core in some cases. If you specify ‘None’ you are guaranteed to have an all-electron basis set.

`CreateOutput`

- Type
Bool

- Default value
No

- Description
If true, the output of the atomic create runs will be printed to standard output. If false, it will be saved to the file CreateAtoms.out in the AMS results folder.

`FitType`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE]

- GUI name
STO fit set

- Description
Expert option. Select the auxiliary fit to be used for STOfit or old Hartree-Fock RI scheme. The fit set for a given atom is taken from the all-electron basis set file for the specified choice, for the same element as the atom. By default (Auto) the fit set is taken from the original basis set file.

`Path`

- Type
String

- Description
The name of an alternative directory with basis sets to use. ADF looks for appropriate basis sets only within this directory. Default $AMSRESOURCES/ADF.

`PerAtomType`

- Type
Block

- Recurring
True

- Description
Defines the basis set for all atoms of a particular type.

`Core`

- Type
Multiple Choice

- Options
[None, Small, Large]

- Description
Size of the frozen core.

`File`

- Type
String

- Description
The path of the basis set file (the path can either absolute or relative to $AMSRESOURCES/ADF). Note that one should include ZORA in the path for relativistic calculations, for example ‘ZORA/QZ4P/Au’. Specifying the path to the basis file explicitly overrides the automatic basis file selection via the Type and Core subkeys.

`Symbol`

- Type
String

- Description
The symbol for which to define the basis set.

`Type`

- Type
Multiple Choice

- Options
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]

- Description
The basis sets to be used.

`PerRegion`

- Type
Block

- Recurring
True

- Description
Defines the basis set for all atoms in a region. If specified, this overwrites the values set with the Basis%Type and Basis%PerAtomType keywords for atoms in that region. Note that if this keyword is used multiple times, the chosen regions may not overlap.

`Core`

- Type
Multiple Choice

- Default value
Large

- Options
[None, Small, Large]

- Description
Size of the frozen core.

`Region`

- Type
String

- Description
The identifier of the region for which to define the basis set. Note that this may also be a region expression, e.g. ‘myregion+myotherregion’ (the union of two regions).

`Type`

- Type
Multiple Choice

- Default value
DZ

- Options
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]

- Description
The basis sets to be used.

`Type`

- Type
Multiple Choice

- Default value
DZ

- Options
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]

- GUI name
Basis set

- Description
Select the basis set to use. SZ: Single Z DZ: Double Z DZP: Double Z, 1 polarization function TZP: Triple Z, 1 polarization function TZ2P: Triple Z, 2 polarization functions QZ4P: Quad Z, 4 pol functions, all-electron AUG: Augmented (extra diffuse functions) ET: Even tempered all electron basis sets J: Extra tight functions These descriptions are meant to give an indication of the quality, but remember that ADF uses Slater type functions. For standard calculations (energies, geometries, etc.) the relative quality is: SZ < DZ < DZP < TZP < TZ2P < ET-pVQZ < QZ4P The basis set chosen will apply to all atom types in your molecule. If no matching basis set is found, ADF will try to use a basis set of better quality. For TDDFT applications and small negatively charged atoms or molecules, use basis sets with extra diffuse functions. J: TZ2P-J, QZ4P-J: for use in ESR hyperfine or NMR spin-spin couplings. Use the Basis panel to select a basis set per atom type, and to see what basis set actually will be used.

`BeckeGrid`

- Type
Block

- Description
Options for the numerical integration grid.

`AllowAngularBoost`

- Type
Bool

- Default value
Yes

- Description
Allow automatic augmentation of the Lebedev spherical grid for highly coordinated atoms.

`InnerShellsPruning`

- Type
Bool

- Default value
Yes

- Description
Allow automatic pruning of the Lebedev spherical grid for shells close to the nuclei.

`PartitionFunPruning`

- Type
Bool

- Default value
Yes

- Description
Allow pruning of integration points based on the value of the partition function.

`QPNear`

- Type
Float

- Unit
Angstrom

- Description
Only relevant if you have specified point charges in the input file. ADF generates grids only about those point charges that are close to any real atoms. The criterion, input with the qpnear subkey, is the closest distance between the point charge at hand and any real atom.

`Quality`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, Basic, Normal, Good, VeryGood, Excellent]

- Description
Quality of the integration grid. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.

`QualityPerRegion`

- Type
Block

- Recurring
True

- Description
Sets the grid quality for all atoms in a region. If specified, this overwrites the globally set quality.

`Quality`

- Type
Multiple Choice

- Options
[Basic, Normal, Good, VeryGood, Excellent]

- Description
The region’s integration grid quality.

`Region`

- Type
String

- Description
The identifier of the region for which to set the quality.

`RadialGridBoost`

- Type
Float

- Description
The number of radial grid points will be boosted by this factor. Some XC functionals require very accurate radial integration grids, so ADF will automatically boost the radial grid by a factor 3 for the following numerically sensitive functionals: LibXC M05, LibXC M05-2X, LibXC M06-2X, LibXC M06-HF, LibXC M06-L, LibXC M08-HX, LibXC M08-SO, LibXC M11-L, LibXC MS0, LibXC MS1, LibXC MS2, LibXC MS2H, LibXC MVS, LibXC MVSH, LibXC N12, LibXC N12-SX, LibXC SOGGA11, LibXC SOGGA11-X, LibXC TH1, LibXC TH2, LibXC WB97, LibXC WB97X, MetaGGA M06L, MetaHybrid M06-2X, MetaHybrid M06-HF, MetaGGA MVS.

`BondOrders`

- Type
Block

- Description
Options for the calculation of bond orders. Note: the calculation of bond orders should be requested via the Properties%BondOrders input option in the AMS driver input.

`PrintAll`

- Type
Bool

- Default value
No

- Description
If ‘Yes’, all five types of bond orders (i.e. Nalewajski-Mrozek-1,2 & 3, Mayer and Gopinathan-Jug) will be printed to the output. Otherwise only the Nalewajski-Mrozek-3 and the type requested in BondOrders%TypeForAMS will be printed.

`PrintTolerance`

- Type
Float

- Default value
0.2

- Description
Only bond orders larger than this threshold will be printed in the output (this treshold applies only to the printing in the ‘BOND-ORDER ANALYSIS’ section of the ADF output.

`TypeForAMS`

- Type
Multiple Choice

- Default value
Nalewajski-Mrozek-3

- Options
[Nalewajski-Mrozek-1, Nalewajski-Mrozek-2, Nalewajski-Mrozek-3, Mayer, Gopinathan-Jug]

- GUI name
Bond order type for AMS

- Description
The type of bond order that will be saved, printed and used by AMS. Nalewajski-Mrozek-1,2: bond orders calculated from two-electron valence indices based on partitioning of tr(Delta_P^2) using 3-index set or 4-index set respectively. Nalewajski-Mrozek-3: bond-orders calculated from valence indices based on partitioning of tr(P*Delta_P). Inter-atomic bond orders are not defined with non-atomic fragments.

`CalcOverlapOnly`

- Type
Bool

- Default value
No

- Description
Calculate overlaps of primitive basis and stops after computing them.

`CDFT`

- Type
Block

- Description
CDFT is a tool for carrying out DFT calculations in the presence of a constraint.

`AllAtoms`

- Type
Bool

- Default value
No

- Description
If AllAtoms is true, then TheAtoms is overridden and all the atoms in the active fragment are included in the set.

`AnalyticalHessian`

- Type
Integer

- Default value
0

- Description
This will calculate the analytical derivative of the energy w.r.t. the Lagrange multiplier up to the specified SCF iteration. This key is not recommended due to the high computational cost that comes with it. The calculation is equivalent to a ground state Hessian, and it is carried out with the full sum-over-states formula.

`ChargeAndSpin`

- Type
Bool

- Default value
No

- Description
will constrain both the charge and the spin

`Constraints`

- Type
Float List

- Description
The values of the constraints. If CHARGEANDSPIN, constraints to the alpha and beta electrons need to be specified sequentially. One more electron => CONSTRAINTS -1.0. One less electron => CONSTRAINTS 1.0. If the CDFT type is EXCITEDCDFT, CONSTRAINTS=1.0 is recommended. Other values are technically possible but have not been tested yet.

`DoNotOptimize`

- Type
Bool

- Default value
No

- Description
If true, the multipliers chosen in INITIALMULTIPLIERS will not be optimized and will be constant throughout the entire SCF procedure.

`ExcitedCDFT`

- Type
Bool

- Default value
No

- Description
will generate an excited state with CONSTRAINTS number of ALPHA electrons constrained to occupy the virtual space of a ground state reference calculation. This is the essence of the eXcited Constrained DFT (XCDFT) method(P. Ramos, M. Pavanello, Low-lying excited states by constrained DFT, Journal of Chemical Physics 148, 144103 (2018) https://doi.org/10.1063/1.5018615) for the calculation of low-lying single excitations. XCDFT is found to correctly reproduce the energy surface topology at conical intersections between the ground state and the first singly excited state and can also accounts for the condensed phase effects in solvated chromophores where typical Delta SCF methods variationally collapse.

`InitialMultipliers`

- Type
Float List

- Description
If available, a guess for the Lagrange multipliers can be entered.

`MaxIter`

- Type
Integer

- Default value
200

- Description
Maximum number of CDFT iterations. CDFT carries out a loop nested inside the SCF cycle.

`Metric`

- Type
Bool

- Default value
No

- Description
Relevant for XCDFT. In the XCDFT method orthogonality is not imposed between the KS-orbitals of ground and excited states. If METRIC is specified, the degree of mixing of the single excited state with the ground state or high-order excitations is calculated. Three parameters are calculated: p, m and d. The parameters p and m will give information about the amount of mixing with the ground state, while parameter d will determine the mixing with high order excitations. Additional information about the origin of these parameters can be found in the literature (P. Ramos, M. Pavanello, Low-lying excited states by constrained DFT, Journal of Chemical Physics 148, 144103 (2018) https://doi.org/10.1063/1.5018615)

`NAtomsPerSet`

- Type
Integer List

- Description
The number of atoms in each moiety (set).

`NConstraints`

- Type
Integer

- Default value
1

- Description
This specifies the number of sets of atoms to be considered. For example, if the user wishes to constrain a positive charge on one part of the system, and a negative charge on another part, NCONSTRAINTS should be set to two. There is no limit on the number of constraints. However, SCF convergence becomes an issue with more than 2 constraints. Note: NCONSTRAINTS>1 is untested.

`OnlyCharge`

- Type
Bool

- Default value
Yes

- Description
Will constrain only the charge, letting spin relax (and potentially delocalize)

`OnlySpin`

- Type
Bool

- Default value
No

- Description
Will constrain only the spin

`PopType`

- Type
Multiple Choice

- Default value
yukawalike

- Options
[yukawalike, fuzzyvoronoibecke, fuzzyvoronoifermi]

- Description
The population analysis chosen for determining the constraint.

`Print`

- Type
Multiple Choice

- Default value
low

- Options
[low, medium, high]

- Description
Print level and debugging.

`SelfConsistent`

- Type
Bool

- Default value
No

- Description
Self-Consistent CDFT

`StepSize`

- Type
Float

- Default value
0.5

- Description
The amount of the Lagrange multipliers step taken in each CDFT iteration

`TheAtoms`

- Type
Integer List

- Description
The atom numbers of the moieties in the input geometry order. If NCONSTRAINTS is larger than 1, the sets of atoms are entered as a single list.

`Threshold`

- Type
Float

- Default value
1e-10

- Description
The threshold for convergence of the CDFT constraints. The tighter the SCF convergence criteria, the tighter the THRESHOLD should be.

`CM5`

- Type
Bool

- Default value
No

- GUI name
: CM5 charges

- Description
Calculate the charge model 5 (CM5) analysis.

`comment`

- Type
Non-standard block

- Description
The content of this block will be copied to the output header as a comment to the calculation.

`ConceptualDFT`

- Type
Block

- Description
Conceptual DFT Properties

`AnalysisLevel`

- Type
Multiple Choice

- Default value
Normal

- Options
[Normal, Extended, Full]

- Description
Set the level of the ConceptualDFT analysis: Normal - global descriptors only, Extended - both global and condensed (QTAIM) local descriptors, Full - all descriptors including non local ones.

`AtomsToDo`

- Type
Integer List

- GUI name
Include atoms

- Description
Define a subset of atoms for which properties are calculated. If the [Domains] block is present then this list specifies which atoms are used to define the domains bounding box.

`Domains`

- Type
Block

- Description
Calculate integrated properties for the domains (same sign) of the dual descriptor.

`Border`

- Type
Float

- Default value
7.0

- Unit
Bohr

- Description
Set the extent of the Cartesian grid. Extent is the distance between a face of the grid’s bounding box and the most outlying atom in the corresponding direction. If the [AtomsToDo] key is present, the bounding box is created around the specified atoms.

`Display`

- Type
Float

- Default value
0.005

- Description
Domains for which the integrated DD value is smaller (in magnitude) than the specified value are omitted from the printed output.

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Properties of reactivity domains

- Description
Calculate properties of reactivity domains.

`Ensemble`

- Type
Multiple Choice

- Default value
Canonical

- Options
[Canonical, GrandCanonical]

- Description
Statistical ensemble for DD domains. Canonical: DD values are calculated using the statistical canonical ensemble. GrandCanonical: DD values are calculated using the statistical grand canonical ensemble. The grand canonical DD corresponds to (S^2 f(2) - (gamma/eta^3) f^0), where f(2) is the canonical DD, gamma and eta - the hyper-hardness and hardness of the chemical system, respectively, and f^0 is the mean Fukui function. This statistical ensemble is a natural choice when comparing two chemical systems with a different number of electrons.

`Radius`

- Type
Float

- Default value
0.0

- Description
This option adds a sphere around each nucleus, excluding all points inside it. This can help to separate domains around an atom or to exclude core electrons. Be careful when using this option. In particular, the radius of the sphere should exceed two or three times the [Spacing] value to be effective. By default, no spheres are added.

`Spacing`

- Type
Float

- Default value
0.1

- Unit
Bohr

- Description
Specifies spacing (distance between neighboring points) of the rectangular Cartesian grid used when searching for DD domains. It may be useful to specify a smaller value (or increase the size of the grid, see [Border] key) if a substantial part of the electronic density is accounted for.

`Threshold`

- Type
Float

- Default value
0.001

- Description
Arbitrary value of dual descriptor used to separate DD domains (values below this threshold are ignored).

`Electronegativity`

- Type
Bool

- Default value
No

- GUI name
Atomic electronegativities

- Description
Calculate atomic electronegativities. Requires an all-electron calculation (no frozen core), triggers the TotalEnergy and increases the [AnalysisLevel] to at least Extended.

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Conceptual DFT (FMO): Calculate

- Description
Calculate Conceptual DFT properties.

`ConstructPot`

- Type
Block

- Description
Reads a density from a TAPE41 file and constructs numerically the corresponding potential to it

`CPBasis`

- Type
Bool

- Default value
Yes

- Description

`CPGrid`

- Type
Bool

- Default value
No

- Description

`Converge`

- Type
Float

- Default value
1e-06

- Description

`CutNegativeDens`

- Type
Float

- Default value
0.0001

- Description

`Damp`

- Type
Float

- Default value
1.0

- Description

`DensConv`

- Type
Float

- Description

`EigenShift`

- Type
Float

- Default value
0.01

- Description

`FitBas`

- Type
Bool

- Default value
Yes

- Description

`FixedLambda`

- Type
Bool

- Default value
No

- Description

`ImportDens`

- Type
String

- Description
Filename of density…

`Lambda`

- Type
Float

- Default value
0.01

- Description

`PotBas`

- Type
String

- Description
Filename…

`PotProj`

- Type
String

- Description

`ProjChange`

- Type
Float

- Default value
-1.0

- Description

`ProjSmallDens`

- Type
Float

- Default value
1e-50

- Description

`QPiterations`

- Type
Integer

- Default value
1000

- Description

`SVD`

- Type
Bool

- Default value
No

- Description

`SmallEigThresh`

- Type
Float

- Default value
0.0001

- Description

`StartPot`

- Type
String

- Description
Filename of potential…

`StepSize`

- Type
Float

- Default value
1.0

- Description

`TIKH`

- Type
Float

- Default value
0.0

- Description

`CorePotentials`

- Type
Non-standard block

- Description
With the key COREPOTENTIALS you specify the core file and (optionally) which sections pertain to the distinct atom types in the molecule.

`Create`

- Type
String

- Description
Keywords for create run. {Atomtype Datafile}

`CurrentResponse`

- Type
Block

- Description

`CDSpec`

- Type
Bool

- Default value
No

- Description

`Damping`

- Type
Float

- Default value
0.0

- Description

`GTensor`

- Type
Bool

- Default value
No

- Description

`Magnet`

- Type
Bool

- Default value
No

- Description

`NCT`

- Type
Float

- Default value
0.0

- Description

`NMRShielding`

- Type
Bool

- Default value
No

- Description

`NoVK`

- Type
Bool

- Default value
No

- Description

`PARTVK`

- Type
Float

- Default value
1.0

- Description

`Parabolic`

- Type
Float

- Default value
0.0

- Description

`QIANVignale`

- Type
Bool

- Default value
No

- Description

`Static`

- Type
Bool

- Default value
No

- Description

`CVNDFT`

- Type
Block

- Description
The CVNDFT block key regulates the execution of the CV(n)-DFT code, which calculates the singlet or triplet electronic excitations for the closed shell molecules.

`CV_DFT`

- Type
Block

- Description
The simplest case: the TDDFT transition density U-vector is substituted into the infinite order CV(infinity)-DFT excitation energy

`InitGuess`

- Type
Multiple Choice

- Default value
TDDFT

- Options
[TDDFT, SOR]

- Description
Initial guess

`DSCF_CV_DFT`

- Type
Block

- Description
The simplest case: the TDDFT transition density U-vector is substituted into the infinite order CV(infinity)-DFT excitation energy

`DampOrbRelax`

- Type
Float

- Default value
0.2

- Description
The mix_relax parameter defines the relative weight of the new relaxation vector that is added to the one from the previous iteration.

`DampVariable`

- Type
Bool

- Default value
No

- Description
Damping condition

`Damping`

- Type
Float

- Default value
0.2

- Description
Damping

`InitGuess`

- Type
Multiple Choice

- Default value
SOR

- Options
[TDDFT, SOR]

- Description
Initial guess

`Optimize`

- Type
Multiple Choice

- Default value
SVD

- Options
[SVD, SOR, COL]

- Description
Gradient optimization method

`RelaxAlpha`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of alpha orbitals starts.

`RelaxBeta`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of beta orbitals starts.

`Iteration`

- Type
Integer

- Default value
50

- Description
The maximum number of iterations

`RSCF_CV_DFT`

- Type
Block

- Description
The simplest case: the TDDFT transition density U-vector is substituted into the infinite order CV(infinity)-DFT excitation energy

`DampOrbRelax`

- Type
Float

- Default value
0.2

- Description
The mix_relax parameter defines the relative weight of the new relaxation vector that is added to the one from the previous iteration.

`DampVariable`

- Type
Bool

- Default value
No

- Description
Damping condition

`Damping`

- Type
Float

- Default value
0.2

- Description
Damping

`InitGuess`

- Type
Multiple Choice

- Default value
TDDFT

- Options
[TDDFT, SOR]

- Description
Initial guess

`RelaxAlpha`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of alpha orbitals starts.

`RelaxBeta`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of beta orbitals starts.

`R_CV_DFT`

- Type
Block

- Description

`DampOrbRelax`

- Type
Float

- Default value
0.2

- Description
The mix_relax parameter defines the relative weight of the new relaxation vector that is added to the one from the previous iteration.

`DampVariable`

- Type
Bool

- Default value
No

- Description
Damping condition

`InitGuess`

- Type
Multiple Choice

- Default value
TDDFT

- Options
[TDDFT, SOR]

- Description
Initial guess

`RelaxAlpha`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of alpha orbitals starts.

`RelaxBeta`

- Type
Integer

- Default value
1

- Description
The SCF cycle number at which the relaxation of beta orbitals starts.

`SCF_CV_DFT`

- Type
Block

- Description

`DampVariable`

- Type
Bool

- Default value
No

- Description
Damping condition

`Damping`

- Type
Float

- Default value
0.2

- Description
Damping

`InitGuess`

- Type
Multiple Choice

- Default value
TDDFT

- Options
[TDDFT, SOR]

- Description
Initial guess

`Tolerance`

- Type
Float

- Default value
0.0001

- Description
The convergence criterion, i.e. the SCF-CV(infinity)-DFT procedure stops when the given accuracy is achieved.

`Debug`

- Type
String

- Recurring
True

- Description
The amount of printed output is regulated with the keys Print, NoPrint, EPrint and Debug.

`Dependency`

- Type
Block

- Description

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Fix dependencies

- Description
Used to make the basis or fit set linearly independent, up to the threshold specified below. This is typically important when you have many diffuse functions in your basis or fit set.

`bas`

- Type
Float

- Default value
0.0001

- GUI name
Threshold for basis

- Description
A criterion applied to the overlap matrix of unoccupied normalized SFOs. Eigenvectors corresponding to smaller eigenvalues are eliminated from the valence space. Note: if you choose a very coarse value, you will remove too many degrees of freedom in the basis set, while if you choose it too strict, the numerical problems may not be countered adequately.

`eig`

- Type
Float

- Default value
100000000.0

- Description
Merely a technical parameter. When the DEPENDENCY key is activated, any rejected basis functions (i.e.: linear combinations that correspond with small eigenvalues in the virtual SFOs overlap matrix) are normally processed until diagonalization of the Fock matrix takes place. At that point, all matrix elements corresponding to rejected functions are set to zero (off-diagonal) and BigEig (diagonal). In AMSinput you must check the Fix Linear dependency check box for this option to be used.

`fit`

- Type
Float

- Default value
1e-10

- GUI name
Threshold for fit

- Description
Similar to Dependency%bas. The criterion is now applied to the overlap matrix of fit functions. The fit coefficients, which give the approximate expansion of the charge density in terms of the fit functions (for the evaluation of the coulomb potential) are set to zero for fit functions (i.e.: combinations of) corresponding to small-eigenvalue eigenvectors of the fit overlap matrix.

`Diffuse`

- Type
Bool

- Default value
No

- Description
Adding diffuse integration points in case of the old Voronoi numerical integration grid.

`DIMPAR`

- Type
Non-standard block

- Description
In this block, the parameters for the DIM atoms are defined in DIM/QM calculations.

`DIMQM`

- Type
Non-standard block

- Description
Input for DIM/QM

`DipoleLength`

- Type
Bool

- Default value
No

- Description
Use dipole-length elements for perturbing (external) integrals in CURRENT response

`DipoleResponse`

- Type
Bool

- Default value
No

- Description

`DumpBasisOnly`

- Type
Bool

- Default value
No

- Description
Dump basis and fit set files use for each atom.

`ElectronTransfer`

- Type
Block

- Description
Block key for charge transfer integrals with FDE.

`CDFT`

- Type
Bool

- Default value
No

- Description

`Debug`

- Type
Bool

- Default value
No

- Description

`Disjoint`

- Type
Bool

- Description

`FDE`

- Type
Bool

- Default value
No

- Description

`InvThr`

- Type
Float

- Default value
0.001

- Description

`Joint`

- Type
Bool

- Description

`KNADD`

- Type
Bool

- Default value
No

- Description

`NonCT`

- Type
Bool

- Default value
No

- Description

`NumFrag`

- Type
Integer

- Description

`Print`

- Type
String

- Description

`EnergyFrag`

- Type
Non-standard block

- Description

`EPrint`

- Type
Block

- Description
Print switches that require more specification than just off or on

`AtomPop`

- Type
String

- Description
Mulliken population analysis on a per-atom basis

`BASPop`

- Type
String

- Description
Mulliken population analysis on a per-bas-function basis

`Eigval`

- Type
String

- Description
One-electron orbital energies

`Fit`

- Type
String

- Description
Fit functions and fit coefficients

`Frag`

- Type
String

- Description
Building of the molecule from fragments

`FragPop`

- Type
String

- Description
Mulliken population analysis on a per fragment basis

`Freq`

- Type
String

- Description
Intermediate results in the computation of frequencies (see debug: freq).

`GeoStep`

- Type
String

- Description
Geometry updates (Optimization, Transition State, …)

`NumInt`

- Type
String

- Description
Numerical Integration

`OrbPop`

- Type
Non-standard block

- Description
(Mulliken type) population analysis for individual MOs

`OrbPopEr`

- Type
String

- Description
Energy Range (ER) in hartree units for the OrbPop subkey

`Repeat`

- Type
String

- Description
Repetition of output in Geometry iterations (SCF, optimization, …)

`SCF`

- Type
String

- Description
Self Consistent Field procedure

`SFO`

- Type
String

- Description
Information related to the Symmetrized Fragment Orbitals and the analysis

`TF`

- Type
String

- Description
Transition Field method

`ESR`

- Type
Block

- Description

`Enabled`

- Type
Bool

- Default value
No

- Description
Calculate ESR (g- and/or A tensors)

`PARANMR`

- Type
Bool

- Default value
No

- Description
Paramagnetic part NMR shielding.

`ETSNOCV`

- Type
Block

- Description
Perform ETS-NOCV analysis.

`DEBUGTV`

- Type
Bool

- Default value
No

- Description
For T/V debugging

`EKMin`

- Type
Float

- Default value
2.0

- Unit
kcal/mol

- GUI name
Energy threshold

- Description
The threshold for orbital interaction energy contributions corresponding to deformation density components originating from each NOCV-pairs

`ENOCV`

- Type
Float

- Default value
0.05

- GUI name
NOCVs with ev larger than

- Description
The threshold for NOCV-eigenvalues

`Enabled`

- Type
Bool

- Default value
No

- Description
Perform ETS-NOCV analysis.

`RhoKMin`

- Type
Float

- Default value
0.01

- GUI name
Population threshold

- Description
The threshold for population analysis of each deformation density contribution in terms of individual SFOs.

`TVanalysis`

- Type
Bool

- Default value
No

- GUI name
T/V analysis

- Description
Perform T/V decomposition

`ExactDensity`

- Type
Bool

- Default value
No

- Description
Use the exact density (as opposed to the fitted density) for the computation of the exchange-correlation potential

`Excitations`

- Type
Block

- Description
Excitation energies: UV/Vis

`ALLXASMOMENTS`

- Type
Bool

- Default value
No

- Description
To be used in combination with XAS. This will print out all the individual transition moments used within the calculation of the total oscillator strength

`ALLXASQUADRUPOLE`

- Type
Bool

- Default value
No

- Description
To be used in combination with XAS.This will print out the individual oscillator strength components to the total oscillator strength.

`Allowed`

- Type
Bool

- Default value
No

- Description
Treat only those irreducible representations for which the oscillator strengths will be nonzero (as opposed to all)

`AlsoRestricted`

- Type
Bool

- Description
Include also excitation energies in which a spin-restricted exchange-correlation kernel is used

`Analytical`

- Type
Bool

- Default value
No

- Description
The required integrals for the CD spectrum are calculated analytically, instead of numerically. Only used in case of CD spectrum

`AsympCor`

- Type
Float

- Default value
500.0

- Description

`BSE`

- Type
Bool

- Default value
No

- Description
Solve the static Bethe-Salpeter equation based on a GW calculation

`CDSpectrum`

- Type
Bool

- Default value
No

- Description
Compute the rotatory strengths for the calculated excitations, in order to simulate Circular Dichroism (CD) spectra

`DTensor`

- Type
String

- Description
MCD gtensor

`Davidson`

- Type
Non-standard block

- Description
Use the Davidson procedure

`Descriptors`

- Type
Bool

- Default value
No

- Description
Compute charge-transfer descriptors and SFO analysis

`Descriptors_CT_AT_Rab`

- Type
Float

- Default value
2.0

- Description
Atomic distance criterion used for the calculation of CT_AT descriptors

`ESESTDM`

- Type
Bool

- Default value
No

- Description
Compute transition dipole moments between excited states

`Exact`

- Type
Non-standard block

- Description
The most straightforward procedure is a direct diagonalization of the matrix from which the excitation energies and oscillator strengths are obtained. Since the matrix may become very large, this option is possible only for very small molecules

`FullKernel`

- Type
Bool

- Default value
No

- Description
Use the non-ALDA kernel (with XCFUN)

`GTensor`

- Type
String

- Description
MCD gtensor

`HDA`

- Type
Bool

- Default value
No

- GUI name
Hybrid diagonal approximation

- Description
Activate the diagonal HF exchange approximation. This is only relevant if a (meta-)hybrid is used in the SCF.

`HDA_CutOff`

- Type
Float

- Default value
10000000.0

- Unit
eV

- GUI name
HDA cutoff

- Description
This is cutoff based on differences in energy between eps_virt-eps_occ, to reduce number of diagonal HF exchange integrals.

`Iterations`

- Type
Integer

- Default value
200

- Description
The maximum number of attempts within which the Davidson algorithm has to converge

`KFWrite`

- Type
Integer

- Default value
3

- Description
If kfwrite is 0 then do not write contributions, transition densities, and restart vectors to TAPE21, since this can lead to a huge TAPE21, especially if many excitations are calculated. 3 means that contributions, transition densities, and restart vectors are written to TAPE21.

`Lowest`

- Type
Integer List

- Default value
[10]

- GUI name
Number of excitations

- Description
Number of lowest excitations to compute

`MCD`

- Type
String

- Description
TODO: Magnetic Circular Dichroism

`NTO`

- Type
Bool

- Default value
No

- Description
Compute the Natural Transition Orbitals

`N_HDA_integral`

- Type
Integer

- Default value
1000000000

- Description
Maximum number of HDA integrals

`N_SFO`

- Type
Integer

- Default value
40

- Description
Number of SFO analyzed and printed

`OnlySing`

- Type
Bool

- Description
Compute only singlet-singlet excitations

`OnlyTrip`

- Type
Bool

- Description
Compute only singlet-triplet excitations

`Orthonormality`

- Type
Float

- Default value
1e-06

- Description
The Davidson algorithm orthonormalizes its trial vectors. Increasing the default orthonormality criterion increases the CPU time somewhat, but is another useful check on the reliability of the results.

`ROSCFType`

- Type
Multiple Choice

- Default value
S-TDA

- Options
[None, R-TDA, S-TDA, X-TDA, SF-TDA]

- Description
Specifies the type of method to be used in case of ROSCF.

`Residu`

- Type
Float

- Default value
1e-06

- Unit
Hartree

- Description

`SFOAnalysis`

- Type
Bool

- Default value
No

- Description
Do SFO analysis

`SOSFreq`

- Type
Float

- Description

`STDA`

- Type
Bool

- Default value
No

- Description
Simplified Tamm-Dancoff approach

`STDDFT`

- Type
Bool

- Default value
No

- Description
Simplified time-dependent DFT

`ScaleCoul`

- Type
Float

- Default value
1.0

- Description
Scaling of Coulomb kernel with scale parameter

`ScaleHF`

- Type
Float

- Default value
1.0

- Description
Scaling of the HF part of the kernel with scale parameter

`ScaleXC`

- Type
Float

- Default value
1.0

- Description
Scaling of the XC-kernel (excluding a possible HF-part) with scale parameter

`Select`

- Type
String

- Description
Rather than selecting the first nmcdterm transitions for consideration individual transitions can be selected through the SELECT keyword

`SingleOrbTrans`

- Type
Bool

- Default value
No

- Description
keyword to use only orbital energy differences

`TD-DFTB`

- Type
Bool

- Default value
No

- Description
Use the molecular orbitals from a DFT ground state calculation as input to an excited state calculation with TD-DFTB coupling matrices

`TDA-DFTB`

- Type
Bool

- Default value
No

- Description
Use the molecular orbitals from a DFT ground state calculation as input to an excited state calculation with TDA-DFTB coupling matrices

`Tolerance`

- Type
Float

- Default value
1e-06

- Unit
Hartree

- Description

`Vectors`

- Type
Integer

- Description
The maximum number of trial vectors in the Davidson algorithm for which space is allocated. If this number is small less memory will be needed, but the trial vector space is smaller and has to be collapsed more often, at the expense of CPU time. The default if usually adequate.

`Velocity`

- Type
Bool

- Default value
No

- GUI name
Velocity representation

- Description
Calculates the dipole-velocity representation of the oscillator strength. If applicable, the dipole-velocity representation of the rotatory strength is calculated. Default the dipole-length representation of the oscillator strength and rotatory strength is calculated

`XAS`

- Type
Bool

- Default value
No

- Description
Calculation of the higher order multipole moment integrals and the calculation of the quadrupole oscillator strengths. This will only print the total oscillator strength and the excitation energy.

`ExcitedEDA`

- Type
Block

- Description
Options for excited energy decomposition (EDA).

`Calc`

- Type
Multiple Choice

- Default value
None

- Options
[None, Electrostatic, Pauli]

- Description
None: No calculation of parts of excited EDA. Electrostatic: calculate electrostatic part EDA excited state. Pauli: calculate Pauli repulsion part of excited state.

`ElectrostaticFile`

- Type
String

- Default value
- Description
Path to adf.rkf file from which ADF reads electrostatic part excited EDA.

`PauliFile`

- Type
String

- Default value
- Description
Path to adf.rkf file from which ADF reads Pauli repulsion part excited EDA.

`ExcitedGO`

- Type
Block

- Description
Excited state geometry optimization

`ALLGRADIENTS`

- Type
Bool

- Default value
No

- Description

`CPKS`

- Type
Block

- Description
Some control parameters for the CPKS(Z-vector) part of the TDDFT gradients calculation

`Eps`

- Type
Float

- Default value
0.0001

- Description
Convergence requirement of the CPKS

`IterOut`

- Type
Integer

- Default value
5

- Description
Details of the CPKS calculation are printed every iter iterations

`NoPreConiter`

- Type
Integer

- Default value
200

- Description
maximum number of iterations allowed for the unpreconditioned solver.

`PreConiter`

- Type
Integer

- Default value
30

- Description
maximum number of iterations allowed for the preconditioned solver

`EigenFollow`

- Type
Bool

- Default value
No

- Description
This key tries to follow the eigenvector in excited state geometry optimizations

`Output`

- Type
Integer

- Default value
0

- Description
The amount of output printed. A higher value requests more detailed output

`SING_GRADS`

- Type
Non-standard block

- Description

`Singlet`

- Type
Bool

- Default value
Yes

- Description
Singlet-singlet excitation is considered

`State`

- Type
String

- Description
Choose the excitation for which the gradient is to be evaluated: ‘State Irreplab nstate’. ‘Irreplab’ is the label from the TDDFT calculation. NOTE: the TDDFT module uses a different notation for some representation names, for example, A’ is used instead of AA. ‘nstate’: this value indicates that the nstate-th transition of symmetry Irreplab is to be evaluated. Default is the first fully symmetric transition.

`TRIP_GRADS`

- Type
Non-standard block

- Description

`Triplet`

- Type
Bool

- Default value
No

- Description
Singlet-triplet excitation is considered

`ExtendedPopan`

- Type
Bool

- Default value
No

- GUI name
: Extended population analysis

- Description
Calculate the Mayer bond orders and Mulliken atom-atom populations per l-value

`Externals`

- Type
Non-standard block

- Description
Legacy support of the older DRF code.

`FDE`

- Type
Block

- Description
Frozen Density Embedding options

`AMOLFDE`

- Type
Bool

- Default value
No

- Description
placeholder

`CAPDENSCONV`

- Type
Float

- Default value
0.0001

- Description
placeholder

`CAPPOTBASIS`

- Type
Bool

- Default value
No

- Description
placeholder

`CAPPOTLINESEARCH`

- Type
Bool

- Default value
No

- Description
placeholder

`CAPRADIUS`

- Type
Float

- Default value
3.0

- Description
placeholder

`CJCORR`

- Type
Float

- Default value
0.1

- Description
Option to switch on a long-distance correction

`Coulomb`

- Type
Bool

- Description
Neglecting completely vt[rhoA,rhoB] (vt[rhoA,rhoB] equals zero) together with the exchange-correlation component of the embedding potential introduced by Wesolowski and Warshel.

`Dipole`

- Type
Bool

- Default value
No

- Description
placeholder

`E00`

- Type
Bool

- Description
placeholder

`EIGENSHIFT`

- Type
Float

- Default value
0.01

- Description
placeholder

`ENERGY`

- Type
Bool

- Default value
No

- Description
placeholder

`EXTERNALORTHO`

- Type
Float

- Default value
1000000.0

- Description
Used to specify the use of external orthogonality (EO) in the FDE block

`EXTPRINTENERGY`

- Type
Bool

- Default value
No

- Description
placeholder

`FULLGRID`

- Type
Bool

- Default value
No

- Description
placeholder

`FreezeAndThawCycles`

- Type
Integer

- Description
This keyword duplicates RelaxCycles

`FreezeAndThawDensType`

- Type
String

- Description
placeholder

`FreezeAndThawPostSCF`

- Type
Bool

- Description
This keyword duplicates RelaxPostSCF

`GGA97`

- Type
Bool

- Description
placeholder

`GGAPotCFD`

- Type
String

- Description
The correlation approximant is used in the construction of the embedding potential. The same correlation approximants as in the XC key are available.

`GGAPotXFD`

- Type
String

- Description
The exchange approximant is used in the construction of the embedding potential. The same exchange approximants as in the XC key are available.

`LAMBDATIKH`

- Type
Float

- Default value
0.1

- Description
placeholder

`LBDAMP`

- Type
Float

- Default value
0.25

- Description
placeholder

`LBMAXSTEP`

- Type
Float

- Default value
0.05

- Description
placeholder

`LLP91`

- Type
Bool

- Description
placeholder

`LLP91S`

- Type
Bool

- Description
placeholder

`NDSD`

- Type
String

- Description
placeholder

`NOCAPSEPCONV`

- Type
Bool

- Description
placeholder

`NOFDKERN`

- Type
Bool

- Default value
Yes

- Description
placeholder

`OL91A`

- Type
Bool

- Description
placeholder

`OL91B`

- Type
Bool

- Description
placeholder

`ONEGRID`

- Type
Bool

- Default value
No

- Description
placeholder

`P92`

- Type
Bool

- Description
placeholder

`PBE2`

- Type
Bool

- Description
placeholder

`PBE3`

- Type
Bool

- Description
placeholder

`PBE4`

- Type
Bool

- Description
placeholder

`PDFT`

- Type
Bool

- Default value
No

- Description
placeholder

`PRINTEACHCYCLE`

- Type
Bool

- Default value
No

- Description
placeholder

`PRINTRHO2`

- Type
Bool

- Default value
No

- Description
placeholder

`PW86K`

- Type
Bool

- Description
placeholder

`PW91K`

- Type
Bool

- Description
placeholder

`PW91Kscaled`

- Type
Bool

- Description
placeholder

`RHO1FITTED`

- Type
Bool

- Default value
No

- Description
placeholder

`RelaxCycles`

- Type
Integer

- Default value
5

- Description
This gives the maximum number of freeze-and-thaw cycles that are performed for this fragment. If the maximum number given in the FDE block is smaller, or if convergence is reached earlier, then fewer cycles are performed.

`RelaxDensType`

- Type
String

- Default value
- Description
placeholder

`RelaxPostSCF`

- Type
Bool

- Default value
No

- Description
this option is included, several post-SCF properties will be calculated after each freeze-and-thaw cycle. These are otherwise only calculated in the last cycle.

`SCFCONVTHRESH`

- Type
Float

- Default value
0.001

- Description
placeholder

`SDFTEnergy`

- Type
Bool

- Default value
No

- Description
placeholder

`SHORTPRINTENERGY`

- Type
Bool

- Default value
No

- Description
placeholder

`SMALLEIGTHRESH`

- Type
Float

- Default value
0.0001

- Description
placeholder

`TF9W`

- Type
Bool

- Description
placeholder

`THAKKAR92`

- Type
Bool

- Description
placeholder

`THOMASFERMI`

- Type
Bool

- Description
Local-density-approximation form of vt[rhoA,rhoB] derived from Thomas-Fermi expression for Ts[rho]

`TW02`

- Type
Bool

- Description
placeholder

`WEIZ`

- Type
Bool

- Description
placeholder

`XCFun`

- Type
Bool

- Default value
No

- Description
Use XCFUN for nonadditive functionals

`XCNAdd`

- Type
String

- Description

`FitExcit`

- Type
Bool

- Default value
No

- Description

`ForceALDA`

- Type
Bool

- Default value
No

- Description
In spin-flip TDDFT, the XC kernel can be calculated directly from the XC potential. To use the LDA potential for the XC kernel, which roughly corresponds to the ALDA in ordinary TDDFT, one must specify the key

`Fragments`

- Type
Non-standard block

- Description
Definitions of the fragment type/files: {FragmentName FragmentFile}. In the block header one can specify the directory where the fragment files are located

`FragMetaGGAToten`

- Type
Bool

- Default value
No

- GUI name
XC energy difference (for meta XCs): Use molecular grid

- Description
By setting this to true the difference in the metahybrid or metagga exchange-correlation energies between the molecule and its fragments will be calculated using the molecular integration grid, which is more accurate than the default, but is much more time consuming.

`FragOccupations`

- Type
Non-standard block

- Description
Simulation of unrestricted fragments with the key FRAGOCCUPATIONS. Fragments need to be calculated spin-restricted. One can specify occupation numbers as if these fragments are calculated spin-unrestricted. The sum of spin-alpha and spin-beta occupations must, for each fragment orbital in each irrep separately, be equal to the total spin-restricted occupation of that orbital in the fragment.

`FullFock`

- Type
Bool

- Default value
No

- GUI name
Full Fock matrix: Always

- Description
Calculate the full Fock matrix each SCF iteration (instead of the difference with the previous cycle).

`FullTotEn`

- Type
Bool

- Default value
No

- Description

`Fuzzy_BO`

- Type
Bool

- Default value
No

- Description

`GPU`

- Type
Block

- Description
Set GPU options

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Use GPU

- Description
Use a CUDA-compatible GPU.

`UseDevices`

- Type
Integer List

- GUI name
Only use devices

- Description
Use only specified devices for this calculation. Multiple devices will be distributed evenly among MPI ranks.

`GUIBonds`

- Type
Non-standard block

- Description
The bonds used by the GUI (this does not affect the ADF calculation in any way)

`GW`

- Type
Block

- Description
Instruct ADF to perform a G0W0 calculation.

`AdaptiveMixing`

- Type
Float List

- Description
Requests to use adaptive mixing instead of DIIS and sets the staring mixing parameter for mixing of Green’s function in case of self-consistency. Adapative mixing is recommended in case a qsGW calculation does not converge with DIIS. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.

`AnalyticalIntegration`

- Type
Block

- Description
Use analytical integration to calculate the self-energy. Very slow, unless the system is very small but useful to check the accuracy of the frequency integration

`Enabled`

- Type
Bool

- Default value
No

- GUI name
analytical integration

- Description
Enable the calculation of the GW quasi-particle energies via analytical integration.

`Polarizability`

- Type
Multiple Choice

- Default value
RPA

- Options
[RPA, BSE]

- Description
Sets the expression for the Polarizability used in the GW calculation. RPA is the Default and amounts to a standard GW calculation. BSE denotes screening in the Bethe-Salpeter-equation formalism.

`PrintSpectralFunction`

- Type
Bool

- Default value
No

- Description
Plot the self-energy as a function of frequency. Automatically done in case of analytical continuation. However, this is expensive in the analytical integration formalism.

`SpectralFunctionResolution`

- Type
Integer

- Default value
800

- Description
Number of points at which spectral function is evaluated.

`TDA`

- Type
Bool

- Default value
No

- Description
Solve the linear response equations in the Tamm-Dancoff approximation.

`eta`

- Type
Float

- Default value
0.001

- Description
Artificial (positive) broadening parameter for evaluation of self-energy in analytical integration. Ideally should be as small as possible but this might lead to convergence issues in partially self-consistent approaches. In this case, a value of up to 0.1 is possible.

`Converge`

- Type
Block

- Description
Sets convergence criteria for the GW calculation in self-consistent case

`Density`

- Type
Float List

- Default value
[1e-08, 1e-05]

- Description
First Criterion for self-consistency procedure to terminate. Criterion is the trace of the density matrix. Ignored in non-selfconsistent Calculation and in eigenvalue self-consistent GW It is possible to run a qsGW calculation with an inner SCF loop which updates the static part of the elf-energy only. This can be useful to accelerate the convergence in case linear mixing is used. It is not recommended to use linear mixing, so it is also not recommended to use that inner loop as well. The second number in this list specifies the convergence criterion for the inner SCF loop.

`HOMO`

- Type
Float

- Default value
0.003

- Unit
eV

- GUI name
HOMO energy convergence

- Description
Criterion for self-consistency procedure to terminate. The self-consistent GW calculation terminates, when the difference between the HOMO QP energies between 2 consecutive iterations is below this number. The LUMO energy converged faster than the HOMO energy so when the HOMO energy is converged according to this criterion, the LUMO energy will be converged as well. In non-selfconsistent Calculation, this criterion is ignored.

`DIIS`

- Type
Integer

- Default value
10

- Description
Requests to use DIIS. This is the Default. Number of expansion coefficients can be requested as well. Ignored in non-selfconsistent calculation

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Calculate GW quasi-particle energies

- Description
Enable the calculation of the GW quasi-particle energies.

`FixedGrids`

- Type
Bool

- Default value
No

- Description
In a self-consistent GW calculation, do not recalculate Grids. Can be useful in case of convergence problems. Only relevant for qsGW and qsGW0. In case of evGW and evGW0, the grids are always kept fixed.

`LinearMixing`

- Type
Float List

- Description
Requests to use linear mixing instead of DIIS and sets the mixing parameter for linear mixing of Green’s function in case of self-consistency. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.

`LinearizeQPequations`

- Type
Bool

- Default value
No

- Description
Instead of solving the non-linear QP equations in a G0W0 (or evGW calculation) by bisection exactly, linearize them by first-order Taylor expansion. This is not recommended since it does not save computational time when used together with analytical continuation (as implemented in AMS). It might however be useful for benchmarking or for validating results. If the results os the linearization differ by a lot (for instance, more than 0.1 eV in frontier QP energies) from the non-linearized results, this might indicate that the GW calculation is not reliable.

`OffDiagonalEFermi`

- Type
Bool

- Default value
No

- Description
Analytically continue the off-diagonal elements of the KSF2 qsGW Hamiltonian at the Fermi-energy instead of omega=0. Typically leads to slightly lower QP energies, i.e. higher ionization potentials. The HOMO-LUMO gaps are typically not affected.

`PrintAllSolutions`

- Type
Bool

- Default value
No

- Description
Print out all solutions for all requested states. Detects multiple solutions of the QP equations.

`QPHamiltonian`

- Type
Multiple Choice

- Default value
KSF2

- Options
[KSF1, KSF2, SRG, LQSGW]

- Description
The quasi-particle Hamiltonian can be constructed in different ways. KSF1 refers to the original construction by Kotani, Van Schilfgaarde anf Faleev (KSF) which is also implemented in TURBOMOLE. KSF2 refers to an alternative construction by KSF. KSF1 is not recommended since it is numerically less stable than KSF2. The results are typically very similar. The QP energies at which the matrix elements are evaluated can be tweaked further, see the two subsequent keys: However, KSF2 is recommended since it typically leads to QP energies with the best agreement with experiment. Ignored when not a quasi-particle self-consistent GW calculation is performed

`ScissorShift`

- Type
Bool

- Default value
No

- Description
Only calculate the HOMO and LUMO QP energies and shift the remaining QP energies by the same amount. This is a rather crude approximation and not recommended. It might again be useful for benchmarking purposes.

`SelfConsistency`

- Type
Multiple Choice

- Default value
G0W0

- Options
[G0W0, EVGW0, EVGW, QSGW0, QSGW]

- Description
Sets the level of self-consistency in a GW calculation. G0W0 calculates a one-shot, perturbative correction to the KS eigenvalues. In evGW and evGW0, the quasi-particle energies are updated until self-consistency is reached. evGW0 requests that the Green’s function is evaluated self-consistently but not the screened interaction. In qsGW, the density is updated as well, however, the self-energy is mapped to a static effective potential and the Dyson equation is solved by diagonalization instead of inversion. The results of a qsGW are independent of the choice of the underlying exchange-correlation functional and are usually the most accurate ones. The same is done in qsGW0, but the screened interaction is not updated.

`SelfEnergy`

- Type
Multiple Choice

- Default value
GW

- Options
[HF, GW, G3W2, SOSEX, GWGamma, G3W2dynamic]

- Description
Controls the form of the self-energy. GW is the default and corresponds to the standard GW calculation. G3W2 is a GW calculation plus a perturbative second-order statically screened exchange correction (second order expansion in the self-energy). Note, that there the self-energy is always static.

`nIterations`

- Type
Integer List

- Default value
[10]

- GUI name
Number of iterations

- Description
The maximum number of iterations within the (partially or fully) self-consistent GW calculation has to converge. Ignored when Formalism is set to G0W0

`nLowest`

- Type
Integer

- Default value
1

- GUI name
N Lowest

- Description
Number of lowest occupied QP levels to be evaluated, overwrites nStates’

`nStates`

- Type
Integer

- Default value
5

- GUI name
N states

- Description
Number of Quasiparticle States to be printed to output. The default is 5 states which in this case means that min(5, Number of particle states) occupied and min(5, Number of hole states) hole states are printed. The whole list of states can be printed by setting this parameter to -1’

`preconditionQSGW`

- Type
Bool

- Default value
No

- Description
If true, the QSGW equations are solved but prior to each diagonalization, i.e. a G0W0 calculation is performed to find the optimal QP energies at which to analytically continue the self-energy. This is in principle a more consistent construction than KSF1 or KSF2 since the diagonal elements are consistent with G0W0. In KSF1 and KSF2, the diagonal elements are evaluated at the QP energies from the previous iteration which is equivalent to a zeroth-order Taylor expansion of the diagonal elements around the previous QP energies.Enabling this option typically leads to slightly lower QP energies.

`GZip`

- Type
String

- Description
GZip the corresponding tape (possibly working only for TAPE21)

`HartreeFock`

- Type
Bool

- Default value
No

- Description
Compute hybrid meta-GGA energy functionals (if METAGGA key is True)

`HFAtomsPerPass`

- Type
Integer

- Description
Memory usage option for old HF scheme

`HFMaxMemory`

- Type
Integer

- Description
Memory usage option for old HF scheme

`hydrogenbonds`

- Type
Bool

- Default value
No

- Description
Option for SFO population analysis to print small numbers.

`IgnoreOverlap`

- Type
Bool

- Default value
No

- Description
Expert option. Ignore that atoms are close.

`ImportEmbPot`

- Type
String

- Description
File containing an external embedding potential (FDE calculations only)

`ImportGrid`

- Type
String

- Description
FDE option for importing numerical integration grid.

`Integration`

- Type
Non-standard block

- Description
Options for the obsolete Voronoi numerical integration scheme

`IQA`

- Type
Block

- Description
Total energy decomposition based on the interacting quantum atoms (IQA) approach and using QTAIM real-space partition.

`AtomsToDo`

- Type
Integer List

- GUI name
Include atoms

- Description
Define a subset of atoms for which the IQA atom-atom interactions are calculated (no intra-atomic terms). If left empty, all atoms will be included (full IQA).

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Calculate: Interacting Quantum Atoms (IQA)

- Description
Calculate the total energy decomposition using the interacting quantum atoms (IQA) approach and the QTAIM real-space partitioning.

`Print`

- Type
Multiple Choice

- Default value
verbose

- Options
[normal, verbose]

- Description
Minimal output (default) or verbose mode (detailed energy decomposition)

`IrrepOccupations`

- Type
Non-standard block

- Description
Explicit occupation numbers per irrep

`IsotopicShift`

- Type
String

- Description
Untested

`LinearScaling`

- Type
Block

- Description

`Cutoff_Coulomb`

- Type
Float

- Description
determines the radii for the fit functions in the evaluation of the (short-range part of) the Coulomb potential.

`Cutoff_Fit`

- Type
Float

- Description
determines how many atom pairs are taken into account in the calculation of the fit integrals and the density fit procedure. If the value is too low, charge will not be conserved and the density fitting procedure will become unreliable. This parameter is relevant for the timings of the FITINT and RHOFIH routines of ADF.

`Cutoff_Multipoles`

- Type
Float

- Description
determines the cut-offs in the multipole (long-range) part of the Coulomb potential

`HF_Fit`

- Type
Float

- Description
Parameter for HF exchange

`Overlap_Int`

- Type
Float

- Description
determines the overlap criterion for pairs of AOs in the calculation of the Fock-matrix in a block of points. Indirectly it determines what the cut-off radii for AO’s should be. The value of ovint has a strong influence on the timing for the evaluation of the Fock matrix, which is very important for the overall timings

`ProgConv`

- Type
Float

- Description
determines how the overall accuracy changes during the SCF procedure

`LocOrb`

- Type
Non-standard block

- Description
The computation of localized orbitals is controlled with this block-type key

`MBPT`

- Type
Block

- Description
Technical aspects of the MP2 algorithm.

`Dependency`

- Type
Bool

- Default value
Yes

- Description
If true, to improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Green’s function that are used in the MBPT equations. Disabling this key is strongly discouraged. Its value can however be changed. The key to adjust this value is RiHartreeFock%DependencyThreshold

`ExcludeCore`

- Type
Bool

- Description
If active, excludes core states from the calculation of the optimal imaginary time and frequency grids. The core states are still included in all parts of the calculations. In case a frozen care calculation is performed, this key is ignored. For MP2 and double hybrid calculation, it defaults to false. For RPA and GW calculations, it defaults to true.

`FitSetQuality`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, VeryBasic, Basic, Normal, Good, VeryGood]

- Description
Specifies the fit set to be used in the MBPT calculation. ‘Normal’ quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a ‘VeryGood’ fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation. If not specified or ‘Auto’, the RIHartreeFock%FitSetQuality is used.

`Formalism`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, RI, LT, All]

- Description
Specifies the formalism for the calculation of the MP2 correlation energy. ‘LT’ means Laplace Transformed MP2 (also referred to as AO-PARI-MP2), ‘RI’ means that a conventional RI-MP2 is carried out. If ‘Auto’, LT will be used in case of DOD double hybrids and SOS MP2, and RI will be used in all other cases. ‘All’ means that both RI and LT formalisms are used in the calculation. For a RPA or GW calculation, the formalism is always LT, irrespective of the formalism specified with this key.

`IntegrationQuality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood]

- Description
Specifies the integration quality to be used in the MBPT calculation. If not specified, the RIHartreeFock%IntegrationQuality is used.

`SigmaFunctionalParametrization`

- Type
Multiple Choice

- Default value
S1re

- Options
[W1, W2, S1, S2, S1re]

- Description
Only relevant if a sigma-functional calculation is performed. Possible choices for the parametrization of the sigma-functional. Not all options are supported for all functionals.

`ThresholdQuality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
Controls the distances between atomic centers for which the product of two basis functions is not fitted any more. Especially for spatially extended, large systems, ‘VERYBASIC’ and ‘BASIC’ can lead to large computational savings, but the fit is also more approximate. If not specified, the RIHartreeFock%ThresholdQuality is used.

`UseScaledZORA`

- Type
Bool

- Default value
Yes

- Description
If true, use the scaled ZORA orbital energies instead of the ZORA orbital energies in the MBPT equations.

`frozencore`

- Type
Bool

- Default value
No

- Description
Freeze core states in correlation part of MBPT calculation

`nCore`

- Type
Integer

- Default value
0

- GUI name
Number of core levels

- Description
Number of core states which will be excluded from the correlated calculation. Will be ignored if frozencore is false. In case nothing is specified, the number of core levels will be determined automatically. Needs to be smaller than the number of occupied states.

`nFrequency`

- Type
Integer

- Default value
12

- GUI name
Number of frequency points

- Description
Number of imaginary frequency points. This key is only relevant for RPA and GW and will be ignored if used in an AO-PARI-MP2 calculation. 12 Points is the default for a RPA calculation. It is technically possible to use a different number of imaginary frequency points than for imaginary time. The maximum number of points which can be requested for imaginary frequency integration is 42. Important note: The computation time and memory requirements roughly scale linearly with the number of imaginary frequency points. However, memory can be an issue for RPA and GW when the number of imaginary frequency points is high. In case a job crashes, it is advised to increase the number of nodes since the necessary memory distributes over all nodes.

`nFrequencyG3W2`

- Type
Integer

- Default value
32

- GUI name
Number of frequency points for G3W2 integration

- Description
Number of imaginary frequency points for G3W2 integration

`nLambda`

- Type
Integer

- Default value
1

- GUI name
Number of lambda points

- Description
Size of coupling constant integration grid for SOSEX variants in RPA. Default is 4 points

`nTime`

- Type
Integer

- GUI name
Number of time points

- Description
Number of imaginary time points (only relevant in case the Laplace Transformed (LT) formalism is used). In the many-body-perturbation theory module in ADF, the polarizability (or Kohn-Sham density response function) is evaluated in imaginary time to exploit sparsity in the AO basis. For MP2, this is often referred to as a Laplace transform. For MP2, 9 points are the default. This is a safe choice, guaranteeing accuracies higher than 1 Kj/mol for most systems (For many simple organic systems, 6 points are sufficient for good accuracy). Only for systems with a very small HOMO-LUMO gap or low-lying core states (heavy elements starting from the 4th row of the periodic table) more points might be necessary. In principle, the same considerations apply for RPA and GW as well, however, the accuracy requirements are somewhat higher and 12 point are the default for RPA. In a GW calculation, the number of points is adjusted according to the numerical quality. Using less than 9 points is strongly discouraged except for the simplest molecules. In ADF2019, it can happen that the algorithm determining the imaginary time grid does not converge. In this case, the usual reason is that the number of points is too small and more points need to be specified. Starting from AMS2020, this does not happen any more. In case the imaginary time grid does not converge, the number of points is automatically adjusted until it does. The computation time of AO-PARI-MP2, RPA, and GW scales linearly with the number of imaginary time points.

`MetaGGA`

- Type
Bool

- Default value
No

- Description

`ModifyExcitation`

- Type
Block

- Description

`DipStrength`

- Type
Float

- Description

`GRIMMEAEX`

- Type
Float

- Description

`GRIMMEALPHA`

- Type
Float

- Description

`GRIMMEBETA`

- Type
Float

- Description

`GRIMMEDEMAX`

- Type
Float

- Description

`GRIMMEPERTC`

- Type
Bool

- Description

`GRIMMETPMIN`

- Type
Float

- Description

`HighExcit`

- Type
Float

- Description

`NOGRIMMEPERTC`

- Type
Bool

- Description

`NOverlap`

- Type
Integer

- Default value
0

- Description

`OscStrength`

- Type
Float

- Description
Use only pairs of an occupied and virtual orbital as guess vectors, for which the oscillator strength of the single-orbital transition is larger than this value

`SetLargeEnergy`

- Type
Float

- Default value
1000000.0

- Unit
Hartree

- Description
The orbital energies of the uninteresting occupied orbitals are changed to -epsbig Hartree, and the orbital energies of the uninteresting virtual orbitals are changed to epsbig Hartree

`SetOccEnergy`

- Type
Float

- Description
All occupied orbitals that have to be used will change their orbital energy to this value. In practice only useful if one has selected one occupied orbital energy, and one want to change this to another value. Default: the orbital energies of the occupied orbitals that are used are not changed.

`UseOccRange`

- Type
Float List

- Unit
Hartree

- Description
Use only occupied orbitals which have orbital energies between the two numbers.

`UseOccVirtNumbers`

- Type
Integer List

- Description
Use only pairs of an occupied and virtual orbital as guess vectors, for which in the sorted list of the orbital energy differences, the number of the single-orbital transition is between the two numbers.

`UseOccVirtRange`

- Type
Float List

- Unit
Hartree

- Description
Use only pairs of an occupied and virtual orbital, for which the orbital energy difference is between the two numbers

`UseOccupied`

- Type
Non-standard block

- Description
Use only the occupied orbitals which are specified

`UseScaledZORA`

- Type
Bool

- Default value
No

- Description
Use everywhere the scaled ZORA orbital energies instead of the ZORA orbital energies in the TDDFT equations. This can improve deep core excitation energies. Only valid if ZORA is used.

`UseVirtRange`

- Type
Float List

- Unit
Hartree

- Description
Use only virtual orbitals which have orbital energies between the two numbers

`UseVirtual`

- Type
Non-standard block

- Description
Use only the virtual orbitals which are specified

`ModifyStartPotential`

- Type
Non-standard block

- Description
Modify the starting spin-dependent potential for unrestricted calculations.

`NoBeckeGrid`

- Type
Bool

- Default value
No

- Description
If true ADF will use the Voronoi numerical integration grid.

`NoFDEPot`

- Type
Bool

- Default value
No

- Description
Expert FDE option.

`NoPrint`

- Type
String

- Recurring
True

- Description
The amount of printed output is regulated with the keys Print, NoPrint, EPrint and Debug.

`NoSymFit`

- Type
Bool

- Default value
No

- Description
Do not use only an A1 symmetric fit.

`NoTotEn`

- Type
Bool

- Default value
No

- Description

`NuclearModel`

- Type
Multiple Choice

- Default value
PointCharge

- Options
[PointCharge, Gaussian]

- Description
Model for the nuclear charge distribution. To see effects from your choice you will need to use a basis set with extra steep functions. For example you can find these in the ZORA/TZ2P-J basis directory.

`NumericalQuality`

- Type
Multiple Choice

- Default value
Normal

- Options
[Basic, Normal, Good, VeryGood, Excellent]

- Description
Set the quality of several important technical aspects of an ADF calculation (with the notable exception of the basis set). It sets the quality of: BeckeGrid (numerical integration) and ZlmFit (density fitting). Note: the quality defined in the block of a specific technical aspects supersedes the value defined in NumericalQuality (e.g. if I specify ‘NumericalQuality Basic’ and ‘BeckeGrid%Quality Good’, the quality of the BeckeGrid will be ‘Good’)

`Occupations`

- Type
String

- Description
Occupations options

`OPop_Analysis`

- Type
String

- Description

`OrbitalsCoulombInteraction`

- Type
Integer List

- Recurring
True

- Description
Compute the Coulomb interaction energy between the density of two orbitals. After the key, specify the indices of the two orbitals for which you want to compute the Coulomb interaction energy. Can only be used for spin-restricted calculations. Cannot be used in case of Symmetry (use Symmetry NoSym).

`OrthFragPrep`

- Type
Bool

- Default value
No

- Description
Expert FDE option.

`PertLoc`

- Type
Block

- Description
Perturbed localized molecular orbitals, correct to first order in an applied field, can be calculated in case of AORESPONSE. Can be used if the applied field changes the density in first order.

`Alfa`

- Type
Bool

- Default value
No

- Description
Analyze the static or dynamic polarizability

`BField`

- Type
Bool

- Default value
No

- Description
The perturbation is a magnetic field. Should be consistent with AORESPONSE

`Beta`

- Type
Bool

- Default value
No

- Description
Analyze the optical rotation parameter beta. The relation to G’ is beta = -G’/omega. The optical rotation parameter beta is calculated directly and has a well-defined static limit, i.e. omega can be zero or non-zero

`Diag`

- Type
Bool

- Default value
Yes

- Description
Only analyze the diagonal of the response tensor

`Dynamic`

- Type
Bool

- Default value
No

- Description
Should be used for a frequency dependent perturbation field.

`EField`

- Type
Bool

- Default value
Yes

- Description
The perturbation is an electric field

`Fulltens`

- Type
Bool

- Default value
No

- Description
The full tensor is analyzed

`GPrime`

- Type
Bool

- Default value
No

- Description
Analyze the G’ (gyration) tensor, for optical rotation dispersion. Requires a frequency dependent perturbation field, with a frequency (omega) unequal to zero.

`Static`

- Type
Bool

- Default value
Yes

- Description
should be used for a static field

`PolTDDFT`

- Type
Block

- Description
POLTDDFT is a fast algorithm to solve the TDDFT equations in the space of the density fitting auxiliary basis set. The (real and imaginary part of the) diagonal of the polarizability tensor and rotatory strengths will be calculated, which can be used to calculate the photoabsorption and circular dichroism (CD) spectra.

`Analysis`

- Type
Bool

- Default value
No

- Description
An analysis of the absorption and CD spectrum in terms of single orbital transitions.

`CutOff`

- Type
Float

- Default value
4.0

- Unit
eV

- Description
For a given point in the spectrum, only include pairs of an occupied and virtual orbital, for which the orbital energy difference is lower than the energy of the point in the spectrum plus cutoff.

`Enabled`

- Type
Bool

- Default value
No

- GUI name
UV/Vis and CD spectrum

- Description
Calculate UV/Vis and CD spectrum from the imaginary part of the polarizability tensor at any given photon energy. This avoids the bottleneck of Davidson diagonalization.

`FreqRange`

- Type
Float List

- Default value
[0.0, 5.0]

- Unit
eV

- Description
Specifies a frequency range of frequencies of incident light, the perturbing field, at which the complex dynamical polarizability will be calculated. 2 numbers: an upper and a lower bound. Use subkey NFreq to specify the number of frequencies.

`HDA_fitted`

- Type
Bool

- Default value
No

- GUI name
Fitted HDA

- Description
Use fit functions to calculate HDA (Hybrid diagonal approximation), only relevant for hybrids.

`Irrep`

- Type
Non-standard block

- Description
Subblock key for selecting which symmetry irreps of the excitations to calculate (all excitations by default). In the subkey data block list the symmetry irrep labels, like B1, for example

`KGrid`

- Type
Float

- Default value
9.0

- Unit
eV

- Description
Keyword KGRID is used to discretize the energy scale for calculating the complex dynamical polarizability. Only pairs of an occupied and virtual orbital are included, for which the orbital energy difference is lower than this value. Use key NGRID to set the number of points within the energy grid.

`Lambda`

- Type
Float

- Default value
1.0

- Description
Jacob’s scaling factor for the study of plasmonic resonances. This factor, 0<lambda<1, turns on the coupling matrix K.

`Lifetime`

- Type
Float

- Default value
0.1

- Unit
eV

- Description
Specify the resonance peak width (damping). Typically the lifetime of the excited states is approximated with a common phenomenological damping parameter. Values are best obtained by fitting absorption data for the molecule, however, the values do not vary a lot between similar molecules, so it is not hard to estimate values.

`NFreq`

- Type
Integer

- Default value
100

- Description
NFreq is the number of frequencies of incident light, the perturbing field, at which the complex dynamical polarizability will be calculated. Use FreqRange to specify the frequency range.

`NGrid`

- Type
Integer

- Default value
180

- Description
Ngrid is the number of points within the energy grid.

`N_FitOrb`

- Type
Integer

- Default value
1000000000

- Description
The number of vectors containing the coefficients we use to expand the projection of each fitting function over the electron density (of a particular molecular orbital) as a linear combination of overlap matrices between fitting functions pair

`N_HDA_integral`

- Type
Integer

- Default value
1000000000

- Description

`N_SubMatricesAk`

- Type
Integer

- Default value
1000000000

- Description

`Print_Int_Time`

- Type
Integer

- Default value
0

- Description
Print detailed timing during calculation of integrals of Tape63 and Tape64

`RegionsForAnalysis`

- Type
String

- Description
Names of regions for analysis per region using the fragment projection analysis approach. Will split the absorption and CD spectrum in region_i -> region_j terms.

`Velocity`

- Type
Bool

- Default value
No

- GUI name
Velocity representation

- Description
If True, ADF calculates the dipole moment in velocity gauge. If false: dipole-length representation is used

`Print`

- Type
String

- Recurring
True

- Description
The amount of printed output is regulated with the keys Print, NoPrint, EPrint and Debug.

`QMFQ`

- Type
Block

- Description
Block input key for QM/FQ(FMu).

`AtomType`

- Type
Block

- Recurring
True

- Description
Definition of atomic types in MM environment

`Alpha`

- Type
Float

- Description
Polarizability of FQFMU atom

`Charge`

- Type
Float

- Description
MM fixed charge (non-polarizable only)

`Chi`

- Type
Float

- Description
Electronegativity of FQ atom

`Eta`

- Type
Float

- Description
Chemical Hardness of FQ atom

`Symbol`

- Type
String

- Description
Symbol associated with atom type

`Coords`

- Type
Non-standard block

- Description
Coordinates and fragment information (FQ only)

`FDERESP`

- Type
Bool

- Default value
No

- Description
In response calculations (TD), the polarization contribution of the FDE part is introduced at the FQ level [See F. Egidi et al. J. Chem. Phys. 2021, 154, 164107].

`Forcefield`

- Type
Multiple Choice

- Default value
FQ

- Options
[FQ, FQFMU]

- Description
Version of the FQ family of polarizable forcefields

`Frozen`

- Type
Bool

- Default value
No

- Description
Expert option. Do not introduce polarization effect in response calculations.

`Kernel`

- Type
Multiple Choice

- Default value
OHNO

- Options
[OHNO, COUL, GAUS]

- Description
Expert option. KERNEL can be used to choose the functional form of the charge-charge interaction kernel between MM atoms. Recommended is to use the default OHNO. The COUL screening is the standard Coulomb interaction 1/r. The OHNO choice introduce the Ohno functional (see [K. Ohno, Theoret. Chim. Acta 2, 219 (1964)]), which depends on a parameter n that is set equal to 2. Finally, the GAUS screening models each FQ charge by means of a spherical Gaussian-type distribution, and the interaction kernel is obtained accordingly. For QM/FQFMU only GAUS SCREEN is implemented.

`MolCharge`

- Type
Float

- Default value
0.0

- Description
Total charge of each fragment (FQ only)

`QMSCREEN`

- Type
Multiple Choice

- Default value
GAUS

- Options
[ERF, EXP, GAUS, NONE]

- Description
Expert option. QMSCREEN can be used to choose the functional form of the charge-charge interaction kernel between MM atoms and the QM density. The screening types available are ERF (error function), EXP (exponential), GAUS (Gaussian), or NONE. The default is GAUS.

`QMSCREENFACTOR`

- Type
Float

- Default value
0.2

- Description
Expert option. Sets the QM/MM interaction kernel screening length. Recommended is to use the default value 0.2 with the GAUS QM/MM screening function.

`QTAIM`

- Type
Block

- Description
This block is used to request a topological analysis of the gradient field of the electron density, also known as the Bader’s analysis. If this block is specified without any sub-key, only local properties are calculated.

`AnalysisLevel`

- Type
Multiple Choice

- Default value
Normal

- Options
[Normal, Extended, Full]

- Description
Set the level of the QTAIM analysis: Normal - topology analysis and properties at the density critical points, Extended - same as Normal plus condensed atomic descriptors, Full - same as Extended plus non-local descriptors.

`AtomsToDo`

- Type
Integer List

- GUI name
Include atoms

- Description
List of atoms for which condensed descriptors are to be calculated. By default all atoms are included.

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Perform QTAIM analysis

- Description
Calculate QTAIM (also known as Bader) properties.

`Energy`

- Type
Bool

- Default value
No

- GUI name
Atomic energies

- Description
Calculate atomic energies. Requires an all-electron calculation (no frozen core), triggers the TotalEnergy and increases the [AnalysisLevel] to at least Extended.

`Source`

- Type
Bool

- Default value
No

- GUI name
Source Function

- Description
Calculate the Source Function at BCPs and RCPs.

`Spacing`

- Type
Float

- Default value
0.5

- Unit
Bohr

- Description
Specifies spacing of the initial Cartesian grid when searching for critical points. It may be useful to specify a smaller value than the default if some critical points are missed. This will result in a more accurate but slower calculation.

`QTens`

- Type
Bool

- Default value
No

- Description
Calculate the the Nuclear Electric Quadrupole Hyperfine interaction (Q-tensor, NQCC, NQI), related to the Electric Field Gradient (EFG).

`RadialCoreGrid`

- Type
Block

- Description
For each atom the charge densities and the coulomb potentials of frozen core and valence electrons are computed in a radial grid. The radial grid consists of a sequence of r-values, defined by a smallest value, a constant multiplication factor to obtain each successive r-value, and the total number of points. Equivalently it can be characterized by the smallest r-value, the largest r-value, and the number of points; from these data the program computes then the constant multiplication factor.

`NRad`

- Type
Integer

- Default value
5000

- Description
The number of radial grid points

`RMax`

- Type
Float

- Default value
100.0

- Unit
Angstrom

- Description
The largest distance in the radial grid

`RMin`

- Type
Float

- Default value
1e-06

- Unit
Angstrom

- Description
The shortest distance used in the radial grid

`Relativity`

- Type
Block

- Description
Options for relativistic effects.

`Formalism`

- Type
Multiple Choice

- Default value
ZORA

- Options
[Pauli, ZORA, X2C, RA-X2C]

- Description
Note that if Level is None, no relativistic effects are taken into account, irrespective of the chosen formalism. Pauli stands for the Pauli Hamiltonian. ZORA means the Zero Order Regular Approximated Hamiltonian, recommended. X2C and RA-X2C both stand for an exact transformation of the 4-component Dirac equation to 2-components. X2C is the modified Dirac equation by Dyall. RA-X2C is the regular approach to the modified Dirac equation.

`Level`

- Type
Multiple Choice

- Default value
Scalar

- Options
[None, Scalar, Spin-Orbit]

- GUI name
Relativity

- Description
None: No relativistic effects. Scalar: Scalar relativistic. This option comes at very little cost. Spin-Orbit: Spin-orbit coupled. This is the best level of theory, but it is (4-8 times) more expensive than a normal calculation. Spin-orbit effects are generally quite small, unless there are very heavy atoms in your system, especially with p valence electrons (like Pb). See also the SpinOrbitMagnetization subkey.

`Potential`

- Type
Multiple Choice

- Default value
MAPA

- Options
[MAPA, SAPA]

- Description
Starting from ADF2017 instead of SAPA (the Sum of neutral Atomic potential Approximation) MAPA is used by default for ZORA. The MAPA (the Minimum of neutral Atomic potential Approximation) at a point is the minimum of the neutral Atomic potentials at that point. Advantage of MAPA over SAPA is that the gauge dependence of ZORA is reduced. The ZORA gauge dependency is small for almost all properties, except for the electron density very close to a heavy nucleus. The electron density very close to a heavy nucleus can be used for the interpretation of isomer shifts in Mossbauer spectroscopy.

`SpinOrbitMagnetization`

- Type
Multiple Choice

- Default value
CollinearZ

- Options
[NonCollinear, Collinear, CollinearX, CollinearY, CollinearZ]

- Description
Relevant only for spin-orbit coupling and if unrestricted key has been activated. Most XC functionals have as one ingredient the spin polarization in case of unrestricted calculations. Normally the direction of the spin quantization axis is arbitrary and conveniently chosen to be the z-axis. However, in a spin-orbit calculation the direction matters, and it is arbitrary to put the z-component of the magnetization vector into the XC functional. There is also the exotic option to choose the quantization axis along the x or y axis. It is also possible to plug the size of the magnetization vector into the XC functional. This is called the non-collinear approach. - NonCollinear: the non-collinear method. - CollinearXYZ: use the x, y, or z component as spin polarization for the XC functional. - Collinear: the same as CollinearZ.

`RemoveAllFragVirtuals`

- Type
Bool

- Default value
No

- Description
Remove all virtual fragment orbitals.

`RemoveFragOrbitals`

- Type
Non-standard block

- Description
Block key to remove selected virtual fragment orbitals.

`RemoveOtherFragVirtuals`

- Type
Bool

- Default value
No

- Description
Remove all virtual fragment orbitals, except on first fragment.

`Response`

- Type
Block

- Description
The calculation of frequency-dependent (hyper)polarizabilities and related properties (Raman, ORD)

`ALLCOMPONENTS`

- Type
Bool

- Description

`ALLHYPER`

- Type
Bool

- Description

`ALPHAINANG`

- Type
Bool

- Description

`ANALYTIC`

- Type
Bool

- Description

`AllCycles`

- Type
Bool

- Default value
No

- Description
Convergence printout

`AllTensor`

- Type
Bool

- Default value
No

- Description
Higher dispersion coefficients are also calculated

`C8`

- Type
Bool

- Description

`CUTTAILS`

- Type
Bool

- Description

`DYNAHYP`

- Type
Bool

- Description

`Dipole`

- Type
Bool

- Description

`DmpDII`

- Type
Float

- Default value
0.8

- Description

`DmpRsp`

- Type
Float

- Default value
0.9

- Description

`ERABSX`

- Type
Float

- Default value
1e-06

- Description

`ERRALF`

- Type
Float

- Default value
1e-05

- Description

`ERRTMX`

- Type
Float

- Default value
1e-06

- Description

`EpsRho`

- Type
Float

- Description
Rho threshold

`FXCALPHA`

- Type
Float

- Description

`FXCDRCONV`

- Type
Bool

- Description

`FXCLB`

- Type
Bool

- Description

`Frequencies`

- Type
Float List

- Default value
[0.0]

- Unit
eV

- Description
List of frequencies of incident light, the perturbing field, at which the time-dependent properties will be calculated.

`GXCALPHA`

- Type
Float

- Description

`HyperPol`

- Type
Float

- Default value
0.0

- Unit
Hartree

- Description

`IFILES`

- Type
Integer

- Default value
0

- Description
Integration run including external files. Used for Van der Waals dispersion coefficients calculations.

`IPRESP`

- Type
Integer

- Default value
1

- Description

`IReal`

- Type
Integer

- Default value
1

- Description

`KSORBRUN`

- Type
Bool

- Description

`MAGNETICPERT`

- Type
Bool

- Description

`MAXWAALS`

- Type
Integer

- Default value
8

- Description

`NCycMx`

- Type
Integer

- Default value
30

- Description

`NOFXCDR`

- Type
Bool

- Description

`NUMERIC`

- Type
Bool

- Description

`OPTICALROTATION`

- Type
Bool

- Description

`Octupole`

- Type
Bool

- Description

`Quadrupole`

- Type
Bool

- Description

`Raman`

- Type
Bool

- Description

`STARTREALGR`

- Type
Bool

- Description

`SYMRUN`

- Type
Bool

- Description

`Temperature`

- Type
Float

- Default value
300.0

- Unit
Kelvin

- Description
Wavelength of incoming light is equal to the wavelength at which the calculation is performed and temperature is equal to room temperature (300K) Total Raman band is default, not the Q-branch of diatomic. (Relevant for Raman scattering cross section)

`VANDERWAALS`

- Type
Integer

- Description

`VERDET`

- Type
Float

- Default value
0.01

- Description
For numerical differentiation d alfa(omega) /d omega, needed for Verdet constant, the default frequencies are omega + dverdt and omega - dverdt

`ResponseFormalism`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, Response, AOResponse]

- Description
Set to RESPONSE or AORESPONSE.

`Restart`

- Type
Block

- Description
Options for restarts

`NoOrb`

- Type
Bool

- Default value
No

- GUI name
Ignore orbitals

- Description
Do not use orbitals from the restart file

`NoSCF`

- Type
Bool

- Default value
No

- GUI name
Ignore SCF fit coefficients

- Description
Do not use any fit coefficients from the restart file as a first approximation to the (fitted) SCF density for the new calculation. Instead, the sum-of-fragments density will be used, as in a non-restart run. Note, typically noSCF should be used in combination with noORB.

`NoSmear`

- Type
Bool

- Default value
No

- GUI name
Ignore smearing

- Description
Do not use any electron smearing data from the restart file.

`SpinFlip`

- Type
Integer List

- GUI name
Spin flip on restart for

- Description
Select the atoms for which the spin is to be flipped upon restart.

`RESTOCC`

- Type
Bool

- Default value
No

- Description

`RIHartreeFock`

- Type
Block

- Description

`DependencyCoreRange`

- Type
Float

- Description
Basis functions may be given a core character based on the range. For now only active in Band and only if present in the input

`DependencyThreshold`

- Type
Float

- Default value
0.001

- Description
To improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Hartree-Fock exchange matrix. If you obtain unphysically large bond energy in an Hybrid calculation, or an unphysically low correlation energy in an RPA, MP2, or double hybrid calculation, you might try setting the DependencyThreshold to a larger value (e.g. 3.0E-3) Note, that in GW calculations and GW-BSE calculations the default for this key is 5.0e-3.

`FitGenerationDetails`

- Type
Block

- Description
Technical details about how the RI Hartree-Fock fit functions are generated.

`BoostL`

- Type
Bool

- Default value
No

- Description
Add extra max(l)+1 diffuse function When l denotes the highest angular momentum present in the primary basis, FromBasisProducts will generate auxiliary fit functions with up to 2l angular momentum. When this key is set to true, the maximum angular momentum in the auxiliary fit set becomes 2l+2. Typically, this option is not needed and when precision issues arise, it is rather advised to adjust the OneCenterDependencyThreshold key to a smaller value.

`LapackWorkAround`

- Type
Bool

- Default value
No

- Description
GetFitFunctionsForAtomType diagonalization done with Lapack instead of Scalapack

`Method`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, FromBasisProducts]

- Description
The way in which fit functions are generated. The main distinction is whether it depends on the basis functions used. When FromBasisProducts is used, the auxiliary basis is generated directly from the products of primary basis functions. This has the advantage that the auxiliary fit adapts automatically to the basis set size. Especially for basis sets of QZ quality or larger, this is often necessary to obtain highly precise correlation energies using RPA or double hybrids FromBasisProducts option is also useful for GW or BSE calculations with basis sets of QZ quality or larger.

`OneCenterDependencyThreshold`

- Type
Float

- Default value
1e-08

- Description
This key is only active when FromBasisProducts is chosen as method to generate the auxiliary basis. This threshold controls the size, and at the samw time, the precision of the auxiliary basis set. A smaller number leads to a larger auxiliary fit set. The default value of 1e-8 is typically sufficient to converge correlation energies and QP energies to a very high precision. It corresponds to an auxiliary basis which is typically 8-9 times larger than the primary basis.

`UseBandRadialGrid`

- Type
Bool

- Default value
Yes

- Description
Only applies to band. The band logarithmic grid ranges (by default) from 1e-6 to 100 with 3000 points. Otherwise 300 points will be used. For 0-periodicity (molecules) it is advisable to set this key to false since lots of memory is needed to evaluate all necessary integrals.

`FitSetQuality`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent, FromBasisProducts]

- Description
The quality of auxiliary fit set employed in the RI scheme. If ‘Auto’, the value of the RIHartreeFock Quality option will be used. Normal quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a VeryGood fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation.

`IntegrationQuality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
Quality of the numerical integration for evaluating the integrals between basis functions and fit functions. If IntegrationQuality is not defined in input, the value defined in RIHartreeFock%Quality will be used.

`Quality`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
Numerical accuracy of the RI procedure. If ‘Auto’, the quality specified in the ‘NumericalQuality’ will be used.

`QualityPerRegion`

- Type
Block

- Recurring
True

- Description
Sets the fit-set quality for all atoms in a region. If specified, this overwrites the globally set quality.

`Quality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
This region’s quality of the auxiliary fit set employed in the RI scheme.

`Region`

- Type
String

- Description
The identifier of the region for which to set the quality.

`ResponseQuality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
Numerical accuracy of the RI procedure for the Response module.

`ThresholdQuality`

- Type
Multiple Choice

- Options
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]

- Description
Linear scaling thresholds (also used for determining at what range the multiple approximation is used). To disable all linear scaling thresholds set this to Excellent.

`UseMe`

- Type
Bool

- Default value
Yes

- Description
Set to False if you want to use the old RI scheme (ADF only)

`RISM`

- Type
Non-standard block

- Description
3D-RISM-related input keys.

`Save`

- Type
String

- Recurring
True

- Description
A sequence of file names separated by blanks or commas. Possible file names are TAPE10, TAPE13, TAPE14.

`scaledkinfunctionals`

- Type
Bool

- Default value
No

- Description
FDE option.

`SCF`

- Type
Block

- Description
Control aspects of the Self Consistent Field procedure

`AccelerationMethod`

- Type
Multiple Choice

- Default value
ADIIS

- Options
[ADIIS, fDIIS, LISTb, LISTf, LISTi, MESA, SDIIS]

- Description
SCF acceleration method. The default method is ADIIS, which is actually a mix of A-DIIS and SDIIS: A-DIIS is used at the start of the SCF and SDIIS is used closer to convergence, with a smooth switching function. The other methods are from the LIST family developed by Alex Wang and co-workers. They may perform better than the default in some situations. Setting AccelerationMethod to SDIIS effectively disables A-DIIS and is equivalent to the legacy mixing+DIIS method.

`Converge`

- Type
Float List

- Default value
[1e-06, 0.001]

- Description
The criterion to stop the SCF updates. The tested error is the commutator of the Fock matrix and the P-matrix (=density matrix in the representation of the basis functions) from which the F-matrix was obtained. This commutator is zero when absolute self-consistency is reached. Convergence is considered reached when the maximum element falls below SCFcnv and the norm of the matrix below 10*SCFcnv. The default is fairly strict. A second criterion which plays a role when the SCF procedure has difficulty converging. When in any SCF procedure the currently applicable criterion does not seem to be achievable, the program stops the SCF. When the secondary criterion (sconv2) has been met, only a warning is issued and the program continues normally.

`DIIS`

- Type
Block

- Description
The maximum number of SCF cycles allowed.

`BFac`

- Type
Float

- Default value
0.0

- GUI name
Bias DIIS towards latest vector with

- Description
By default, the latest vector is not favored in the DIIS algorithm (value 0.0). A sensible value would be 0.2.

`CX`

- Type
Float

- Default value
5.0

- GUI name
Reduce DIIS space when coefs >

- Description
The DIIS space is reduced when very large DIIS coefficients appear. The value is the threshold.

`CXX`

- Type
Float

- Default value
25.0

- GUI name
No DIIS (but damping) when coefs >

- Description
When very large DIIS coefficients appear, switch to traditional damping. The value is the threshold.

`Cyc`

- Type
Integer

- Default value
5

- GUI name
Start DIIS anyway at cycle

- Description
When A-DIIS is disabled, the Pulay DIIS will start at this iteration irrespective of the DIIS OK value.

`N`

- Type
Integer

- Default value
10

- GUI name
Size of DIIS space

- Description
The number of expansion vectors used for accelerating the SCF. The number of previous cycles taken into the linear combination is then n-1 (the new computed potential is also involved in the linear combination)

`Ok`

- Type
Float

- Default value
0.5

- GUI name
Start DIIS when max [F,P] <

- Description
The Pulay DIIS starting criterion, when A-DIIS is disabled,

`Iterations`

- Type
Integer

- Default value
300

- GUI name
Maximum number of SCF cycles

- Description
The maximum number of SCF cycles allowed.

`LShift`

- Type
Float

- Default value
0.0

- Unit
Hartree

- GUI name
Level shift

- Description
The level shifting parameter. The diagonal elements of the Fock matrix, in the representation of the orbitals of the previous iteration, are raised by vshift hartree energy units for the virtual orbitals. This may help to solve convergence problems when during the SCF iterations charge is sloshing back and forth between different orbitals that are close in energy and all located around the Fermi level. Level shifting is not supported in the case of Spin-Orbit coupling. At the moment properties that use virtuals, like excitation energies, response properties, NMR calculations, will give incorrect results if level shifting is applied.

`LShift_cyc`

- Type
Integer

- Default value
1

- Description
Specifies that level shifting is not turned on before the given SCF cycle number (for the start-up geometry).

`LShift_err`

- Type
Float

- Default value
0.0

- Description
Specifies that level shifting will be turned off by the program as soon as the SCF error drops below a threshold.

`MESA`

- Type
String

- Description

`Mixing`

- Type
Float

- Default value
0.2

- GUI name
Mixing (% new vector included)

- Description
When none of the SCF acceleration methods is active, the next Fock matrix is determined F = mixing * F_n + (1-mixing)F_(n-1).

`Mixing1`

- Type
Float

- Default value
0.2

- GUI name
Mixing 1st SCF cycle

- Description
The mixing parameter at the 1st SCF cycle.

`OldSCF`

- Type
Bool

- Default value
No

- Description
Disable the default SCF algorithm and use the old SCF algorithm. The default SCF improves performance for big systems on big machines (when your calculation uses many tasks). It is also recommended for machines with slow disk I/O as it writes less data to disk. The default convergence method supported is A-DIIS, but LISTi is also supported.

`ROSCF`

- Type
Block

- Description
Settings for the ROSCF method.

`Alpha`

- Type
Float List

- Default value
[0.5, 0.5, 0.5]

- Description
Coefficients to build the alpha-spin orbital contribution to the diagonal closed-, open-, and virtual-shell blocks of the Fock matrix. The beta-spin orbital contributions are 1.0 minus the alpha ones.

`SCRF`

- Type
Non-standard block

- Description
SCRF is no longer supported. Use AMS2023 or earlier.

`SelectExcitation`

- Type
Block

- Description

`DipStrength`

- Type
Float

- Description

`GRIMMEAEX`

- Type
Float

- Description

`GRIMMEALPHA`

- Type
Float

- Description

`GRIMMEBETA`

- Type
Float

- Description

`GRIMMEDEMAX`

- Type
Float

- Description

`GRIMMEPERTC`

- Type
Bool

- Description

`GRIMMETPMIN`

- Type
Float

- Description

`HighExcit`

- Type
Float

- Description

`NOGRIMMEPERTC`

- Type
Bool

- Description

`NOverlap`

- Type
Integer

- Default value
0

- Description

`OscStrength`

- Type
Float

- Description
Use only pairs of an occupied and virtual orbital as guess vectors, for which the oscillator strength of the single-orbital transition is larger than this value

`SetLargeEnergy`

- Type
Float

- Default value
1000000.0

- Unit
Hartree

- Description
The orbital energies of the uninteresting occupied orbitals are changed to -epsbig Hartree, and the orbital energies of the uninteresting virtual orbitals are changed to epsbig Hartree

`SetOccEnergy`

- Type
Float

- Description
All occupied orbitals that have to be used will change their orbital energy to this value. In practice only useful if one has selected one occupied orbital energy, and one want to change this to another value. Default: the orbital energies of the occupied orbitals that are used are not changed.

`UseOccRange`

- Type
Float List

- Unit
Hartree

- Description
Use only occupied orbitals which have orbital energies between the two numbers.

`UseOccVirtNumbers`

- Type
Integer List

- Description
Use only pairs of an occupied and virtual orbital as guess vectors, for which in the sorted list of the orbital energy differences, the number of the single-orbital transition is between the two numbers.

`UseOccVirtRange`

- Type
Float List

- Unit
Hartree

- Description
Use only pairs of an occupied and virtual orbital, for which the orbital energy difference is between the two numbers

`UseOccupied`

- Type
Non-standard block

- Description
Use only the occupied orbitals which are specified

`UseScaledZORA`

- Type
Bool

- Default value
No

- Description
Use everywhere the scaled ZORA orbital energies instead of the ZORA orbital energies in the TDDFT equations. This can improve deep core excitation energies. Only valid if ZORA is used.

`UseVirtRange`

- Type
Float List

- Unit
Hartree

- Description
Use only virtual orbitals which have orbital energies between the two numbers

`UseVirtual`

- Type
Non-standard block

- Description
Use only the virtual orbitals which are specified

`SFTDDFT`

- Type
Bool

- Default value
No

- GUI name
Spin-flip excitations

- Description
Calculate spin-flip excitation energies (requires TDA and FORCEALDA keys).

`SharcOverlap`

- Type
Bool

- Default value
No

- Description

`Skip`

- Type
String

- Recurring
True

- Description
Expert key. To restrict which parts of the program are actually executed.

`SlaterDeterminants`

- Type
Non-standard block

- Description
The calculation of the one-determinant states based on the AOC reference state is controlled with this key.

`Solvation`

- Type
Block

- Description

`ARO`

- Type
Float

- Description

`Acid`

- Type
Float

- Description

`Ass`

- Type
Bool

- Description

`Base`

- Type
Float

- Description

`BornC`

- Type
Float

- Description
Coulomb constant for Born

`C-Mat`

- Type
String

- Description

`COSKFAtoms`

- Type
Integer List

- Recurring
True

- Description
This subkey COSKFATOMS specifies for which nuclei the segments in the COSMO section of the COSKF file should be used. Default all nuclei should be used, i.e. as for omitting the subkey COSKFATOMS. The numbers refer to the input ordering in the ADF calculation.

`Charged`

- Type
String

- Description

`Chgal`

- Type
Float

- Description

`CsmRsp`

- Type
Bool

- Description

`Cust`

- Type
String

- Description

`Debug`

- Type
String

- Description

`Disc`

- Type
String

- Description

`Div`

- Type
String

- Description

`EPS`

- Type
Float

- Description

`ForceCosmo`

- Type
String

- Description

`HALO`

- Type
Float

- Description

`Lpr`

- Type
Bool

- Description

`NoAss`

- Type
Bool

- Description

`NoCsmRsp`

- Type
Bool

- Description

`NoLpr`

- Type
Bool

- Description

`NoPVec`

- Type
Bool

- Description

`PVec`

- Type
Bool

- Description

`PrintSM12`

- Type
Bool

- Description

`RADII`

- Type
Non-standard block

- Description

`RadSolv`

- Type
Float

- Description

`Ref`

- Type
Float

- Description

`SCF`

- Type
String

- Description

`Solv`

- Type
String

- Description
Solvent details

`Surf`

- Type
Multiple Choice

- Default value
delley

- Options
[wsurf, asurf, esurf, klamt, delley, wsurf nokeep, asurf nokeep, esurf nokeep, klamt nokeep, delley nokeep]

- Description
Defines the type of cavity to be used.

`Tens`

- Type
Float

- Description

`SOMCD`

- Type
Bool

- Default value
No

- Description
MCD option. Required for a calculation of MCD temperature-dependent C terms. The calculation must be an unrestricted and scalar relativistic ZORA.

`SOPert`

- Type
Block

- Description
Key for perturbative inclusion of spin-orbit coupling.

`EShift`

- Type
Float

- Default value
0.2

- Description
The actually calculated eigenvalues are calculated up to the maximum singlet-singlet or singlet-triplet scalar relativistic excitation energy plus eshift (in Hartree).

`GSCorr`

- Type
Bool

- Default value
Yes

- GUI name
Include GS

- Description
The singlet ground state is included, which means that spin-orbit coupling can also have some effect on energy of the ground state. The spin-orbit matrix in this case is on basis of the ground state and the singlet and triplet excited states.

`NCalc`

- Type
Integer

- Description
Number of spin-orbit coupled excitation energies to be calculated. Default (and maximum) value: 4 times the number of scalar relativistic singlet-singlet excitations.

`sozero`

- Type
Bool

- Default value
No

- Description
Debug option to set spin-orbit matrix to zero.

`SpinPolarization`

- Type
Float

- Description
The spin polarization of the system, which is the number of spin-alpha electrons in excess of spin-beta electrons. Specification is only meaningful in a spin-unrestricted calculation. However, specification is not meaningful in an unrestricted Spin-Orbit coupled calculation using the (non-)collinear approximation.

`STContrib`

- Type
Bool

- Default value
No

- Description
For an analysis of spin-orbit coupled excitations in terms of scalar relativistic singlet and triplet excitations. In order to get this analysis one needs to perform a scalar relativistic TDDFT calculation of excitation energies on the closed shell molecule first, and use the resulting adf.rkf as a fragment in the spin-orbit coupled TDDFT calculation of excitation energies, including this keyword STCONTRIB.

`STOFit`

- Type
Bool

- Default value
No

- Description
Computation of the Coulomb potential with the pair fit method.

`StopAfter`

- Type
String

- Description

`SubExci`

- Type
Block

- Description
Subsystem TDDFT (FDE)

`CICoupl`

- Type
Bool

- Default value
No

- Description
Within the Tamm-Dancoff Approximation, the couplings between localized excited states on different subsystems correspond directly to so-called exciton couplings. The CICOUPL keyword, in conjunction with TDA, prints these exciton couplings. It is also possible to use CICOUPL with full FDEc-TDDFT. In that case, the excitonic couplings between monomers are reconstructed from an effective 2x2 CIS-like eigenvalue problem.

`COULKERNEL`

- Type
Bool

- Default value
Yes

- Description

`COUPLBLOCK`

- Type
Bool

- Default value
No

- Description

`COUPLSYS`

- Type
Integer List

- Description

`CPLTAPE`

- Type
String

- Description

`CThres`

- Type
Float

- Default value
30.0

- Unit
eV

- Description
all excitations of all subsystems (present on the fragment TAPE21 files) with an excitation energy that differs by less than coupling_threshold. From one of the reference states are selected to be included in the coupling. Note that additional excited states of system 1 may be included here.

`DIPVEL`

- Type
Bool

- Default value
No

- Description

`DiagType`

- Type
Multiple Choice

- Default value
EXACT

- Options
[EXACT]

- Description

`EIGPRINT`

- Type
Integer

- Default value
100

- Description

`ETHRES`

- Type
Float

- Default value
0.0

- Unit
eV

- Description
Threshold for effective coupling

`FULLGRID`

- Type
Bool

- Default value
No

- Description

`InvGuess`

- Type
Multiple Choice

- Default value
EigVal-OrbDiff

- Options
[EigVal-OrbDiff, OrbDiff-OrbDiff, Exact]

- Description
Type of states to be coupled

`LOCALFXCK`

- Type
Bool

- Default value
No

- Description

`Lowest`

- Type
Integer

- Default value
10

- Description
The selection of the excited states to be coupled consists of two steps

`NITER`

- Type
Integer

- Default value
1

- Description

`NOINTERSOLV`

- Type
Bool

- Default value
No

- Description

`NOSOLVCCHECK`

- Type
Bool

- Default value
No

- Description

`ONEGRID`

- Type
Bool

- Default value
No

- Description

`OptStates`

- Type
Integer List

- Description
If the keyword OPTSTATES is given, only those excited states of the first subsystem are considered as reference states that are given in this list.

`PFRAGOUT`

- Type
Bool

- Default value
No

- Description

`PTHRES`

- Type
Float

- Default value
1.0

- Description

`SETDIAG`

- Type
Float

- Description

`SFThres`

- Type
Float

- Default value
1e-05

- Description
To reduce the computational effort, it is possible to ignore the effect of orbital pairs with coefficients less than solutionfactor_threshold in the solution factors (TDDFT eigenvectors) of the underlying uncoupled calculation in the construction of the exact trial densities during the calculation of the coupling matrix elements. These orbital pair contributions are not ignored in the subsequent calculation of transition moments, oscillator, and rotational strengths.

`SMARTGRID`

- Type
Bool

- Default value
No

- Description

`Stat2CPL`

- Type
Multiple Choice

- Default value
OnlyKnown

- Options
[OnlyKnown]

- Description
Type of states to be coupled

`TCOMEGA`

- Type
Bool

- Default value
No

- Description
Transpose construction of Omega matrix

`TDA`

- Type
Bool

- Default value
No

- Description
TDA specifies the use of the Tamm-Dancoff-Approximation (Tamm-Dancoff approximation) in the underlying uncoupled FDE-TDDFT calculations. Contrary to the full SUBEXCI-TDDFT variant, SUBEXCI-TDA allows for the usage of hybrid functionals in the underlying uncoupled FDE-TDDFT calculations.

`TKINKERNEL`

- Type
Bool

- Default value
Yes

- Description

`XCKERNEL`

- Type
Bool

- Default value
Yes

- Description

`Symmetry`

- Type
Multiple Choice

- Default value
AUTO

- Options
[AUTO, NOSYM, ATOM, C(LIN), D(LIN), C(I), C(S), C(2), C(2V), C(3V), C(4V), C(5V), C(6V), C(7V), C(8V), C(2H), D(2), D(3), D(4), D(5), D(6), D(7), D(8), D(2D), D(3D), D(4D), D(5D), D(6D), D(7D), D(8D), D(2H), D(3H), D(4H), D(5H), D(6H), D(7H), D(8H), O(H), T(D)]

- Description
Use (sub)symmetry with this Schoenflies symbol. Can only be used for molecules. Orientation should be correct for the (sub)symmetry. Coordinates must be symmetric within SymmetryTolerance.

`SymmetryTolerance`

- Type
Float

- Default value
1e-07

- Description
Tolerance used to detect symmetry in the system. If symmetry Schoenflies symbol is specified, the coordinates must be symmetric within this tolerance.

`Tails`

- Type
Block

- Description
Obsolete option for linear scaling and distance effects. We recommend using the LinearScaling key instead.

`Bas`

- Type
Float

- Description
Parameter related to the threshold for the calculation of basis functions on a block of integration points. A higher value implies higher precision. The default depends on the Integration numerical quality.

`Fit`

- Type
Float

- Description
Parameter related to the threshold for the calculation of fit functions on a block of integration points. A higher value implies higher precision. The default depends on the Integration numerical quality.

`TDA`

- Type
Bool

- Default value
No

- Description
Use the Tamm-Dancoff approximation (TDA) (requires the EXCITATION block key)

`TDDFTSO`

- Type
Bool

- Default value
No

- Description

`TIDegeneracyThreshold`

- Type
Float

- Default value
0.1

- Unit
eV

- Description
If the orbital energy of the fragment MO is within this threshold with fragment HOMO or LUMO energy, then this fragment MO is included in the calculation of the transfer integrals. Relevant in case there is (near) degeneracy.

`Title`

- Type
String

- Default value
*** (NO TITLE) ***

- Description
Title of the calculation.

`TotalEnergy`

- Type
Bool

- Default value
No

- GUI name
Print: Total Energy

- Description
Calculate the total energy. Normally only the bonding energy with respect to the fragments is calculated. The total energy will be less accurate then the bonding energy (about two decimal places), and is not compatible with some options. In most cases the total energy will not be needed.

`TransferIntegrals`

- Type
Bool

- Default value
No

- GUI name
: Charge transfer integrals (for transport properties)

- Description
Calculate the charge transfer integrals, spatial overlap integrals and site energies. Charge transfer integrals can be used in models that calculate transport properties.

`Unrestricted`

- Type
Bool

- Default value
No

- Description
By default, a spin-restricted calculation is performed where the spin alpha and spin beta orbitals are spatially the same.

`UnrestrictedFragments`

- Type
Bool

- Default value
No

- Description
Use fragments calculated a spin-unrestricted calculation: the spin alpha and spin beta orbitals may be spatially different. The total spin polarization of your fragments must match the spin polarization of your final molecule.

`UseSPCode`

- Type
Bool

- Default value
No

- Description
Use Patchkovskii routines for PBE

`VectorLength`

- Type
Integer

- GUI name
Vectorlength (blocksize)

- Description
Specify a different batch size for the integration points here (default: 128 on most machines and 2047 on vector machines).

`VSCRF`

- Type
Non-standard block

- Description
VSCRF is no longer supported. Use AMS2023 or earlier.

`XC`

- Type
Block

- Description
Definition of the XC.

`Dispersion`

- Type
String

- Description
Dispersion corrections.

`DoubleHybrid`

- Type
String

- Description
Specifies the double hybrid functional that should be used during the SCF.

`EmpiricalScaling`

- Type
Multiple Choice

- Default value
None

- Options
[None, SOS, SCS, SCSMI]

- Description
Calculate the (SOS/SCS/SCSMI)-MP2 correlation energy.

`GCPparameters`

- Type
String

- Description
Applying parameters for the geometrical counter poise correction.

`GGA`

- Type
String

- Description
Specifies the GGA part of the XC Functional

`HartreeFock`

- Type
Bool

- Default value
No

- Description
Use the Hartree-Fock exchange should be used during the SCF.

`Hybrid`

- Type
String

- Description
Specifies the hybrid functional that should be used during the SCF.

`LDA`

- Type
String

- Description
Defines the LDA part of the XC functional

`LibXC`

- Type
String

- Description
Use the LibXC library with the specified functional.

`MP2`

- Type
Bool

- Default value
No

- Description
Calculate the MP2 correlation energy after the HF SCF is completed.

`MetaGGA`

- Type
String

- Description
Specifies that a meta-GGA should be used during the SCF

`MetaHybrid`

- Type
String

- Description
Specifies the meta-hybrid functional that should be used during the SCF.

`Model`

- Type
String

- Description
Model potential to be used

`NoLibXC`

- Type
Bool

- Default value
No

- Description
Prevent the usage of the LibXC library

`OEP`

- Type
String

- Description
Defines the optimized effective potential expanded into a set of the fit functions

`RPA`

- Type
Multiple Choice

- Default value
None

- Options
[None, Direct, Sigma, SOSEX, SOSSX]

- Description
Specifies that RPA is used an possibly also a post-RPA method. By default, RPA is not used.

`RangeSep`

- Type
String

- Description
Range separated hybrids parameters

`XCFun`

- Type
Bool

- Default value
No

- Description
Use the XCFun library

`gCP`

- Type
String

- Description
Use the geometrical counter poise correction.

`XES`

- Type
Block

- Description
X-ray emission spectroscopy

`AllXESMoments`

- Type
Bool

- Default value
No

- GUI name
Print: All XES Moments

- Description
Print out all the individual transition moments used within the calculation of the total oscillator strength

`AllXESQuadrupole`

- Type
Bool

- Default value
No

- GUI name
: All XES Quadrupole

- Description
Print out the individual oscillator strength components to the total oscillator strength

`CoreHole`

- Type
String

- GUI name
Acceptor orbital

- Description
selection of the acceptor orbital for the calculation of the emission oscillator strengths. For example ‘CoreHole A1 2’ calculates oscillator strengths to the orbital 2 in irrep A1. In AMSinput you may also use the notation 2A1 (so first the orbital number, next the symmetry)

`Enabled`

- Type
Bool

- Default value
No

- GUI name
Calculate XES

- Description
Calculate the X-ray emission energies to a core orbital. By default it calculates the emission to the first orbital in the first symmetry.

`ZExact`

- Type
Bool

- Default value
No

- Description
Expert option in TDDFT excitations.

`ZFS`

- Type
String

- Description
Calculate the zero-field splitting (ZFS) of an open shell ground state. An unrestricted calculation is required and a spin larger than 1/2, and no no spatial degeneracy. Scalar relativistic ZORA is required.

`ZlmFit`

- Type
Block

- Description
Options for the density fitting scheme ‘ZlmFit’.

`AllowBoost`

- Type
Bool

- Default value
Yes

- Description
Allow automatic atom-dependent tuning of maximum l of spherical harmonics expansion. Whether or not this boost is needed for a given atom is based on an heuristic estimate of how complex the density around that atom is.

`DensityThreshold`

- Type
Float

- Default value
1e-07

- Description
Threshold below which the electron density is considered to be negligible.

`GridAngOrder`

- Type
Integer

- Default value
21

- Description

`GridRadialFactor`

- Type
Float

- Default value
1.0

- Description

`PartitionFunThreshold`

- Type
Float

- Default value
0.0

- Description

`PotentialThreshold`

- Type
Float

- Default value
1e-07

- Description

`Pruning`

- Type
Bool

- Default value
Yes

- Description

`Quality`

- Type
Multiple Choice

- Default value
Auto

- Options
[Auto, Basic, Normal, Good, VeryGood, Excellent]

- Description
Quality of the density-fitting approximation. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.

`QualityPerRegion`

- Type
Block

- Recurring
True

- Description
Sets the ZlmFit quality for all atoms in a region. If specified, this overwrites the globally set quality.

`Quality`

- Type
Multiple Choice

- Options
[Basic, Normal, Good, VeryGood, Excellent]

- Description
The region’s quality of the ZlmFit.

`Region`

- Type
String

- Description
The identifier of the region for which to set the quality.

`lExpansion`

- Type
Integer

- Default value
4

- Description

`lMargin`

- Type
Integer

- Default value
4

- Description

### adfnbo¶

`ADFFile`

- Type
String

- Default value
TAPE21

- Description
Path to TAPE21 file from which adfnbo reads data and to which adfnbo possibly writes data

`Choose`

- Type
Non-standard block

- Description

`Copy`

- Type
Bool

- Default value
No

- Description

`Fock`

- Type
Bool

- Default value
No

- Description

`NBOKeyList`

- Type
String

- Default value
BNDIDX NBONLMO=W AONBO=W AONLMO=W NLMOMO=W STERIC DIST

- Description
$NBO keylist

`Read`

- Type
Bool

- Default value
No

- Description

`Spherical`

- Type
Bool

- Default value
No

- Description

`TAPE15File`

- Type
String

- Default value
TAPE15

- Description
Path to the TAPE15 file from which adfnbo reads data

`TestJob`

- Type
Bool

- Default value
No

- Description
include extra options in FILE47, such as NRT (natural resonance theory) which is expensive for large molecules

`Write`

- Type
Bool

- Default value
No

- Description

### cpl¶

`ADFFile`

- Type
String

- Default value
TAPE21

- Description
Path to TAPE21 file from which cpl reads data and to which cpl writes data

`CALCV2007`

- Type
Bool

- Default value
No

- Description
compatibility with older versions of CPL that did not use the SAPA approximation but always calculated the potential during the CPL run, which is inconsistent with SAPA settings in ADF

`Fractional`

- Type
Bool

- Default value
No

- Description
Allow Fractional occupations

`GGA`

- Type
Bool

- Default value
No

- Description
Use first-order GGA potential instead of the first-order VWN potential

`Hyperfine`

- Type
Block

- Description
control the computation of the NSSCCs

`ADFGUI`

- Type
Bool

- Description

`Atoms`

- Type
Integer List

- Recurring
True

- Description

`Enabled`

- Type
Bool

- Default value
No

- Description

`FC`

- Type
Bool

- Default value
No

- Description

`NOFC`

- Type
Bool

- Default value
No

- Description

`NOPSOSO`

- Type
Bool

- Default value
No

- Description

`NOSD`

- Type
Bool

- Default value
No

- Description

`Nuclei`

- Type
Integer List

- Recurring
True

- Description

`PSOSO`

- Type
Bool

- Default value
No

- Description

`SCF`

- Type
Block

- Description

`Converge`

- Type
Float

- Default value
0.0001

- Description
maximum number of iterations

`Iterations`

- Type
Integer

- Default value
25

- Description
maximum number of iterations

`NOCYC`

- Type
Bool

- Default value
No

- Description

`SD`

- Type
Bool

- Default value
No

- Description

`NMRCoupling`

- Type
Block

- Description
control the computation of the NSSCCs

`ADFGUI`

- Type
Bool

- Description

`ALDA`

- Type
Bool

- Default value
No

- Description

`AtomPert`

- Type
Integer List

- Recurring
True

- Description

`AtomResp`

- Type
Integer List

- Recurring
True

- Description

`Contributions`

- Type
String

- Description
Analyze orbital contributions

`DSO`

- Type
Bool

- Default value
No

- Description

`FC`

- Type
Bool

- Default value
No

- Description

`Gamma`

- Type
String

- Recurring
True

- Description

`NOFC`

- Type
Bool

- Default value
No

- Description

`NOSD`

- Type
Bool

- Default value
No

- Description

`Nuclei`

- Type
Integer List

- Recurring
True

- Description

`PSO`

- Type
Bool

- Default value
No

- Description

`PertAllAtomsOfType`

- Type
String

- Description
Space separated list of type of perturbing nuclei (like H, C, P) for which the NMR spin-spin coupling should be calculated.

`RespAllAtomsOfType`

- Type
String

- Description
Space separated list of type of responding nuclei (like H, C, P) for which the NMR spin-spin coupling should be calculated.

`SCF`

- Type
Block

- Description

`Converge`

- Type
Float

- Default value
0.0001

- Description
maximum number of iterations

`Iterations`

- Type
Integer

- Default value
25

- Description
maximum number of iterations

`NOCYC`

- Type
Bool

- Default value
No

- Description

`SD`

- Type
Bool

- Default value
No

- Description

`XAlpha`

- Type
Bool

- Default value
No

- Description

`Save`

- Type
String

- Recurring
True

- Description

`TAPE10File`

- Type
String

- Default value
TAPE10

- Description
Path to the TAPE10 file from which cpl reads data

### densf¶

`ADFFile`

- Type
String

- Default value
TAPE21

- Description
Path to the TAPE21 file from which densf reads the input data

`AOResponse`

- Type
String

- Description

`Convert`

- Type
Bool

- Default value
No

- Description

`COSMO`

- Type
Bool

- Default value
No

- Description

`CubInput`

- Type
String

- Description
If the CubInput keyword is present then the grid as specified in the file is used to calculate all requested quantities. Any volume data found in the cube file is also saved in the output file. NOTE: CUBINPUT option cannot be used with a pre-existing TAPE41 file because they both specify the grid, which may lead to a conflict.

`CubOutput`

- Type
String

- Description
Presence of the CubOutput keyword tells densf to save all computed quantities as cube files using file as filename prefix. The prefix can also contain a complete path including directories. For example, specifying the following in the densf input

`DenGrad`

- Type
String

- Recurring
True

- Description

`DenHess`

- Type
String

- Recurring
True

- Description

`Density`

- Type
String

- Recurring
True

- Description

`DualDescriptor`

- Type
Bool

- Default value
No

- Description

`Extend`

- Type
Float

- Description
Extend grid?

`FOD`

- Type
Bool

- Default value
No

- Description

`GenFit`

- Type
Non-standard block

- Description

`Grid`

- Type
Non-standard block

- Description

`IrrepDensity`

- Type
Non-standard block

- Description
Select particular symmetry to compute the electron density for.

`KinDens`

- Type
String

- Recurring
True

- Description

`Laplacian`

- Type
String

- Recurring
True

- Description

`Line`

- Type
Non-standard block

- Description

`NCI`

- Type
String

- Description

`NEBImage`

- Type
Integer

- Description

`NOCV`

- Type
Non-standard block

- Description

`Orbitals`

- Type
Non-standard block

- Recurring
True

- Description

`OutputFile`

- Type
String

- Default value
TAPE41

- Description
Path to the (possibly existing) TAPE41 file. If the file exists, densf will read grid specifications from it ignoring GRID keyword in the input. Computed quantities are saved in the file overwriting existing data with the same name, if any

`POLTDDFT`

- Type
Integer

- Default value
0

- Description
Frequency point for transition density

`Potential`

- Type
String

- Recurring
True

- Description

`QP`

- Type
Bool

- Default value
No

- Description

`Ridge`

- Type
Bool

- Default value
No

- Description

`RISM`

- Type
Bool

- Default value
No

- Description

`SEDD`

- Type
Bool

- Default value
No

- Description

`Spinor`

- Type
Non-standard block

- Description

`StericInteraction`

- Type
Non-standard block

- Description

`TAPE16File`

- Type
String

- Default value
TAPE16

- Description
Path to the TAPE16 file from which densf reads the input data

`TransitionDensity`

- Type
Non-standard block

- Description
Select particular excitations to calculate the transition density for. Format: SS|ST SymLabel Index

`Units`

- Type
Block

- Description
Definitions of the units.

`length`

- Type
Multiple Choice

- Default value
angstrom

- Options
[bohr, angstrom]

- Description
Units of length

`VTKFile`

- Type
String

- Description
Specifies path to a file in the format readable by VTK directly. This option exists primarily for better integration with AMS-GUI and the user should not specify it.

### green¶

`DOS`

- Type
String

- Description
Enables the calculation of the density of states. The string specifies the TAPE21 file containing the result of an ADF calculation of the extended molecule (performed with SYMMETRY NOSYM)

`Eps`

- Type
String

- Description
mineps maxeps numeps: The energy range for which either the self-energy matrices or the DOS and transmission have to be calculated. The range consists of numeps (<=1) points running from mineps to maxeps inclusive.

`ETA`

- Type
Float

- Default value
1e-06

- Unit
Hartree

- Description
The imaginary energy, or the distance from the real axis, in the calculation of the Green’s function. The value needs to be a small positive number to prevent singularities in the calculation.

`FermiLevel`

- Type
String

- Description

`Left`

- Type
Block

- Description
Specify the left self-energies used in a calculation of the DOS and transmission. If a filename is specified in the header, the self-energy matrices are read from that file.

`ETA`

- Type
Float

- Default value
0.001

- Unit
Hartree

- Description
Magnitude of the coupling

`Fragment`

- Type
String

- Description

`NoSave`

- Type
String

- Description

`Right`

- Type
Block

- Description
Specify the right self-energies used in a calculation of the DOS and transmission. If a filename is specified in the header, the self-energy matrices are read from that file.

`ETA`

- Type
Float

- Default value
0.001

- Unit
Hartree

- Description
Magnitude of the coupling

`Fragment`

- Type
String

- Description

`SO`

- Type
Float List

- Description

`Surface`

- Type
Block

- Description
Enables the calculation of the self-energy matrices. The filename in the header specifies the TAPE21 file resulting from an ADF calculation of the contacts

`Fragments`

- Type
String

- Description
The two principal layers between which the surface is defined

`Trans`

- Type
String

- Description

### lfdft¶

`ADFFile`

- Type
String

- Default value
TAPE21

- Description
Path to TAPE21 file from which lfdft reads data and to which lfdft writes data

`BField`

- Type
Float List

- Default value
[0.0, 0.0, 0.0]

- Unit
Tesla

- Description
Include a finite magnetic Field. For MCD calculations include a magnetic field in the z-direction. The DegeneracyThreshold should be small to see the splitting of levels due to the magnetic field.

`DegeneracyThreshold`

- Type
Float

- Default value
0.001

- Unit
eV

- Description
Energy difference threshold to determine degenerate levels

`MOIND1`

- Type
Integer List

- Default value
[0, 0, 0, 0, 0, 0, 0]

- Description
The indices of the MOs that participate for shell 1.

`MOIND2`

- Type
Integer List

- Default value
[0, 0, 0, 0, 0, 0, 0]

- Description
The indices of the MOs that participate for shell 2.

`NLVAL1`

- Type
Integer List

- Default value
[0, 0]

- Description
n and l value of shell 1.

`NLVAL2`

- Type
Integer List

- Default value
[0, 0]

- Description
n and l value of shell 2.

`NSHELL`

- Type
Integer

- Default value
1

- Description
number of shells

`SOC`

- Type
Float List

- Default value
[1.0, 1.0, 1.0, 1.0]

- Description
Include Spin-Orbit coupling for the shells, scaling it with the specified factor(s).

`SOCType`

- Type
Block

- Description
Choose the type of Spin-Orbit coupling calculation used for the shells.

`Shell1`

- Type
Multiple Choice

- Default value
ZORA

- Options
[ZORA, Core]

- Description
Type of Spin-Orbit coupling for the first shell

`Shell2`

- Type
Multiple Choice

- Default value
ZORA

- Options
[ZORA, Core]

- Description
Type of Spin-Orbit coupling for the second shell

### lfdft_tdm¶

`STATE1`

- Type
String

- Default value
NONE

- Description
NAME of the state1 file.

`STATE2`

- Type
String

- Default value
NONE

- Description
NAME of the state2 file.

### nmr¶

`ADFFile`

- Type
String

- Default value
TAPE21

- Description
Path to TAPE21 file from which nmr reads data and to which nmr writes data

`AllInOne`

- Type
Bool

- Description
Tensor in one step

`Analysis`

- Type
Block

- Description
Block for analysis options.

`Components`

- Type
Bool

- Default value
No

- Description
The components keyword is optional and enables an analysis not only of the isotropic shielding but also of the diagonal Cartesian components of the tensor XX, YY, and ZZ). In order to analyze the principal shielding tensor components with canonical MOs you can calculate the shielding tensor first with the NMR code, rotate the molecule such that the principal axes system aligns with the Cartesian coordinate system, and then repeat the NMR calculation with the analysis features switched on.

`FakeSO`

- Type
Bool

- Default value
No

- Description

`NoPrincipal`

- Type
Bool

- Default value
No

- Description
Do not transform to principal axes for analysis

`Print`

- Type
Float

- Default value
0.001

- Description
The print keyword selects printout of contributions relative to the total diamagnetic, paramagnetic. For example in case of print 0.01 only contributions greater than 1% are printed. Set to zero to print ALL contributions.

`ZSOAO2007`

- Type
Bool

- Default value
No

- Description

`canonical`

- Type
Bool

- Default value
No

- Description
It enables an analysis of the shielding in terms of the canonical MOs.

`nbo`

- Type
Bool

- Default value
No

- Description

`FakeSO`

- Type
Bool

- Default value
No

- Description

`Fractional`

- Type
Bool

- Default value
No

- Description

`HFAtomsPerPass`

- Type
Integer

- Description
Memory usage option for old HF scheme

`HFMaxMemory`

- Type
Integer

- Description
Memory usage option for old HF scheme

`Logfile`

- Type
String

- Default value
Flush

- Description

`NBO`

- Type
Bool

- Description

`NMR`

- Type
Block

- Description
Main NMR options.

`ADFGUI`

- Type
Bool

- Default value
No

- Description

`AllAtomsOfType`

- Type
String

- Description
Space separated list of type of nuclei (like H, C, P) for which the NMR shielding should be calculated. In addition to Nuc or Atoms.

`Analysis`

- Type
Integer

- GUI name
Number of MOs in analysis

- Description
This key controls the MO analysis. Its value should be an integer, which then specifies that the first so many MOs are to be analyzed. Default no Analysis. The value of this analysis subkey in the block key NMR is somewhat limited. The separate ANALYSIS block key can give more analysis of the NMR chemical shielding.

`Atoms`

- Type
Integer List

- Recurring
True

- Description
This subkey ATOMS specifies for which nuclei the NMR shielding is calculated. Default all nuclei are calculated, i.e. as for omitting the subkeys ATOMS and NUC. The numbers refer to the input ordering in the ADF calculation. Use the subkey NUC to specify the nuclei according to the internal NMR numbers of the atoms.

`Calc`

- Type
String

- Default value
All

- Description
The sub key Calc controls what is actually calculated. All: Implies all of the other options to this key. Para: The paramagnetic part, Dia: The diamagnetic part, FC: The Fermi-contact part in case of the Pauli Hamiltonian, SO: The Fermi-contact part in case of the ZORA Hamiltonian.

`GFactors`

- Type
Bool

- Default value
No

- Description
Calculate g-factors

`Ghosts`

- Type
Non-standard block

- Description
The subkey GHOSTS is a block type subkey. The format is Ghosts | xx1 yy1 zz1 | xx2 yy2 zz2 | … | SubEnd

`Nuc`

- Type
Integer List

- Description
This subkey NUC specifies for which nuclei the NMR shielding is calculated. Default all nuclei are calculated, i.e. as for omitting the subkeys ATOMS and NUC. Else you may use this options by simply typing Nuc in the NMR block (without any further data); this means: for no nuclei at all. Alternatively you may type the index of the atom(s) you want to see analyzed. Default all nuclei are calculated, i.e. as for omitting this subkey. The numbers refer to the internal numbering of the nuclei as it appears somewhere early in the general ADF output. This internal numbering is also the internal NMR numbering, but it is not necessarily the same as the input ordering. Use the subkey ATOMS to specify the nuclei according to this input ordering in the ADF calculation. Note that the number of nuclei has a significant consequence for the total CPU time.

`Out`

- Type
String

- Default value
ISO TENS

- Description
Controls printed output. Options: All: All the other options, ISO: Isotropic shielding constants, Tens: Shielding tensors, Eig: Eigenvectors, U1: The U1 Matrix, F1: The first order change in the Fock matrix, S1: The first order change in the Overlap matrix, AOP: The paramagnetic AO matrix (= the matrix in the representation of elementary atomic basis functions), AOD: The diamagnetic AO matrix, AOF: The Fermi-contact AO matrix, Refs: Literature references, INFO: General information.

`SCF`

- Type
Float

- Default value
1e-06

- Description
Convergence threshold for CPKS cycle

`U1K`

- Type
String

- Default value
Best

- Description
Determines which terms are included in the calculation of the U1 matrix (first order changes in MO coefficients). Best: The best (recommended) options for each relativistic option are included for this subkey. Implies None for non-relativistic and scalar relativistic ZORA, SO + SOFULL for spin-orbit coupled ZORA, and MV + Dar for the Pauli Hamiltonian. None: Implies none of the other options to this key. All: Implies all the other options to this key. MV: The mass-velocity term. Dar: The Darwin term. ZMAN: The Spin-Zeeman term (can be included only in case of spin-orbit coupled Pauli Hamiltonian). SO: ZORA spin-orbit part. SOFULL: ZORA spin-orbit part.

`Use`

- Type
String

- Description
The subkey Use controls some optional options. FXC: Improves the exchange-correlation kernel used, as was implemented by J. Autschbach [http://dx.doi.org/10.1080/00268976.2013.796415]. Important only in case of spin-orbit coupled calculations. This may give some (small) gauge dependent results when using this. Important option that should be seriously considered and has been advocated in Ref [http://dx.doi.org/10.1080/00268976.2013.796415]. SCALED: Implies the scaled ZORA method, which gives (slightly) gauge dependent results. Note that in case of the ZORA Hamiltonian default the unscaled ZORA method is used. For chemical shifts, only compare results with the same options. SO1C: Before ADF2008.01 in the the spin-orbit term a 1-center approximation was used, which does not suffer from gauge dependence. This 1-center approximation can be used with USE SO1C.

`NoScale`

- Type
Bool

- Description

`PNMRFile`

- Type
String

- Default value
- Description
Path to file that contains pNMR data

`RecalculateTAPE10`

- Type
Bool

- Default value
No

- Description

`Save`

- Type
String

- Recurring
True

- Description

`Scaled`

- Type
Bool

- Description

`TAPE10File`

- Type
String

- Default value
TAPE10

- Description
Path to the TAPE10 file from which nmr reads data

`Temperature`

- Type
Float

- Default value
298.15

- Description
Temperature (Kelvin) for temperature dependent part shielding tensor.