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, 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: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
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:The simplest case: the TDDFT transition density U-vector is substituted into the infinite order CV(infinity)-DFT excitation energy
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:
bas
Type:Float
Default value:0.0001
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).
fit
Type:Float
Default value:1e-10
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:
FQQM
Type:Block
Description:Block input key for QM/FQ.
DEBUG
Type:Bool
Default value:No
Description:The DEBUG subkey will print additional information from the FQ subroutines.
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.
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
HOMO
Type:Float
Default value:0.001
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.
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.
SelfConsistency
Type:Multiple Choice
Default value:G0W0
Options:[G0W0, EVGW0, EVGW]
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.
nIterations
Type:Integer List
Default value:[50]
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:Bond 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. If left empty, all atoms will be included.
Enabled
Type:Bool
Default value:No
GUI name:Calculate: Interacting Quantum Atoms (IQA)
Description:Calculate the bond 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:For each atom pair, print energy terms: Normal: total, covalent and ionic terms, Verbose: all terms.
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.
FitSetQuality
Type:Multiple Choice
Default value:Auto
Options:[Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
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]
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. This keyword is only meaningful when the LT formalism is used. If not specified, the RIHartreeFock%ThresholdQuality is used.
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.
NoSharedArrays
Type:Bool
Default value:No
Description:To disable the use of shared memory.
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.
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.
RangeSep
Type:String
Description:Range separated hybrids parameters
XCFun
Type:Bool
Default value:No
Description:Use the XCFun library
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: