# Keywords¶

## Summary of all keywords¶

`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, 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, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP, POLTDDFT/TZ2P] 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, 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, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP, POLTDDFT/TZ2P] 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, 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.

`DensPrep`

Type: Bool Default value: No Description: Undocumented option for FDE for sum-of-fragments density in SCF.

`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)

`ETSNOCV`

Type: Block Description: Perform ETS-NOCV analysis. `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.

`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: `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_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. `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 `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 oder multipole moment integrals and the calculation of the quadrupole oscillator strengths. This will only print the total oscillator strength and the excitation energy.

`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

`FQPAR`

Type: Non-standard block Description: Block containing the parameters defining the response of the environment atoms as well as their positions in each molecule

`FQQM`

Type: Block Description: Block input key for QM/FQ(FMu). `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 `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. `SCREEN`

Type: Multiple Choice Default value: OHNO Options: [COUL, OHNO, GAUS] GUI name: Screen Description: Expert option. SCREEN 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. `TOTALCHARGE`

Type: Float Default value: 0.0 GUI name: Total charge on each FQ molecule Description: The TOTALCHARGE subkey rules the charge constraint on each FQ molecule.

`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. `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 recommened 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. `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, KUTEPOV] 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. Kutepov amounts to an averaging over all frequencies. KSF1 is not recommended since it is numerically unstable but it preferred on physical grounds. KSF2 is the default. Ignored when not a quasi-particle self-consistent GW calculation is performed `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 a on-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] 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 `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’

`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 analysys 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: normal 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 density matrices that are used in the MBPT equations. `ExcludeCore`

Type: Bool Description: If active, excludes core states from the calculation of the optiomal 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 defauls 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. `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. `cutOfftransition`

Type: Float Default value: 200.0 Description: Energy above which states are ignored in a MBPT calculation (must be a positive number). The default energy is chosen so high, that all states are included except for the ones which have been removed. `nFrequency`

Type: Integer Default value: 12 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 roughyl 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. `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. `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. `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. `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.

`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. `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 Atomical potential Approximation) MAPA is used by default for ZORA. The MAPA (the Minumium of neutral Atomical potential Approximation) at a point is the minimum of the neutral Atomical 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.

`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: `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, you might try setting the DependencyThreshold to a larger value (e.g. 3.0E-3) `FitSetQuality`

Type: Multiple Choice Default value: Auto Options: [Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent] 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

`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.

`SCRF`

Type: Non-standard block Description: Input for SCRF.

`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: Input for VSCRF.

`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: Bool Default value: No Description: Calculate the RPA correlation energy after the HF SCF is completed. `RPASOX`

Type: Bool Default value: No Description: Calculate the RPA correlation energy with statically screened second-order screened exchange correction after the HF SCF is completed. `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: