Keywords¶
Links to manual entries¶
Summary of all keywords¶
Engine ADF¶
A1Fit- Type:
Float
- Default value:
10.0
- Unit:
Angstrom
- GUI name:
Symmetric fit for distance >
- Description:
STO-Fit keyword: distance between atoms, in Angstrom. The symmetric fit approximation is applied only for atoms farther apart.
AccurateGradients- Type:
Bool
- Default value:
No
- Description:
Print the nuclear gradients with more digits than usual.
AddDiffuseFit- Type:
Bool
- Default value:
No
- GUI name:
Add diffuse functions in fit: Yes
- Description:
STO-Fit keyword: One can get more diffuse fit functions by setting this to True.
AllDipMat- Type:
Bool
- Default value:
No
- Description:
Print all dipole matrix elements between occupied and virtual Kohn-Sham orbitals.
Allow- Type:
String
- Recurring:
True
- Description:
Controlled aborts can in some cases be overruled. Of course, the checks have been inserted for good reasons and one should realize that ignoring them probably produces incorrect results or may lead to a program-crash.
AllPoints- Type:
Bool
- Default value:
No
- GUI name:
Force use of all points
- Description:
ADF makes use of symmetry in the numerical integrations. Points are generated for the irreducible wedge, a symmetry unique sub region of space. Optionally the symmetry equivalent points are also used. This is achieved by setting this key to True.
AnalyticalFreq- Type:
Block
- Description:
Define options for analytical frequencies.
B1Size- Type:
Float
- Description:
Sparse grid max memory size
B1Thresh- Type:
Float
- Default value:
1e-10
- Description:
MMGF_DENB1 and MMGF_GRADB1 cutoff values
Check_CPKS_From_Iteration- Type:
Integer
- Default value:
1
- Description:
Solution of the CPKS equations is an iterative process, and convergence is achieved if the difference between U1 matrix of successive iterations falls below a certain threshold. This key can be used to determine at which iteration the checking should start taking place.
Debug- Type:
String
- Description:
For debugging purposes. Options: fit, hessian, b1, densities, numbers, symmetry, all.
Hessian- Type:
Multiple Choice
- Default value:
reflect
- Options:
[reflect, average]
- Description:
Whether the final Hessian is obtained by reflecting or averaging?
Max_CPKS_Iterations- Type:
Integer
- Default value:
20
- Description:
Calculating the analytical frequencies requires the solution of the Coupled Perturbed Kohn-Sham (CPKS) equations, which is an iterative process. If convergence is not achieved (a warning will be printed in the output if this is the case) then this subkey can be used to increase the number of iterations, although convergence is not guaranteed. The user required accuracy of the U1 matrix, as well as the ADF integration accuracy, can effect the rates of convergence.
Print- Type:
String
- Description:
Primarily for debugging purposes. Options: eigs, u1, parts. Choosing EIGS results in the print out of the MO eigenvectors, while U1 results in the print out of the U1 matrices. Except for small molecules this will result in a lot of data being output, and so they are not recommended. Choosing PARTS results in the print out of various sub-hessians that add up to give the final analytical hessian.
PrintNormalModeAnalysis- Type:
Bool
- Default value:
No
- Description:
Request ADF to print analysis of the normal modes independently of AMS.
U1_Accuracy- Type:
Float
- Default value:
5.0
- Description:
Solution of the CPKS equations is an iterative process, and convergence is achieved if the difference between U1 matrix of successive iterations falls below a certain threshold. This subkey can be used to set the threshold. The accuracy of the U1 will be 10**(-x). So, the higher the number the more accurate the U1 will be. While this parameter effects the accuracy of the frequencies, other factors also effect the accuracy of the frequencies, especially the ADF integration accuracy.
AOMat2File- Type:
Bool
- Default value:
No
- Description:
Write PMatrix, Fock matrix, and overlap matrix on AO basis to file for future analysis purposes
AOResponse- Type:
Block
- Description:
If the block key AORESPONSE is used, by default, the polarizability is calculated. Note that if the molecule has symmetry the key ALLPOINTS should be included
ALDA- Type:
Bool
- Default value:
No
- Description:
Use ALDA only
Alpha- Type:
Bool
- Default value:
No
- Description:
Calculate linear response
Beta- Type:
Bool
- Default value:
No
- Description:
Will use 2n+1 rule to calculate beta.
CALCTRANSFORMPROP- Type:
String
- Description:
Transformation Properties of Polarizabilities
Components- Type:
String
- Description:
Limit the tensor components to the specified ones. Using this option may save the computation time. Options: XX, XY, XZ, YX, YY, YZ, ZX, ZY, ZZ
Cubic- Type:
Bool
- Default value:
No
- Description:
Calculate cubic response
Damp- Type:
Float
- Default value:
0.4
- Description:
Specify damping for non-acceleration iteration
Debug- Type:
Integer
- Default value:
0
- Description:
Debug level for AOResponse.
DoNothing- Type:
Bool
- Default value:
No
- Description:
Do nothing.
EFG- Type:
Block
- Description:
Perform a Mulliken type analysis of the EFG principal components, and an analysis in terms of canonical MOs.
Atom- Type:
Integer
- Default value:
1
- Description:
The number of the nucleus at which the EFG is to be analyzed (ADF input ordering).
NBO- Type:
Bool
- Default value:
No
- Description:
Perform an NBO/NLMO analysis of the EFG. Requires a series of calculations. See documentation.
Nuc- Type:
Integer
- Default value:
1
- Description:
The number of the nucleus at which the EFG is to be analyzed (ADF internal atom ordering).
Thresh- Type:
Float
- Default value:
0.05
- Description:
The threshold for printing the EFG-NBO contributions. The default is 0.05, which means that only orbitals with absolute value contribution larger than 5% of the total EFG are printed. To increase the number of contributions printed, specify a smaller threshold.
EFIOR- Type:
Bool
- Default value:
No
- Description:
EFISHG- Type:
Bool
- Default value:
No
- Description:
EFPLOT- Type:
Bool
- Default value:
No
- Description:
EL_DIPOLE_EL_DIPOLE- Type:
String
- Description:
EL_DIPOLE_EL_OCTUPOLE- Type:
String
- Description:
EL_DIPOLE_EL_QUADRUPOLE- Type:
String
- Description:
EL_DIPOLE_MAG_DIPOLE- Type:
String
- Description:
EL_DIPOLE_MAG_QUADRUPOLE- Type:
String
- Description:
EL_QUADRUPOLE_EL_QUADRUPOLE- Type:
String
- Description:
EL_QUADRUPOLE_MAG_DIPOLE- Type:
String
- Description:
EOPE- Type:
Bool
- Default value:
No
- Description:
FitAODeriv- Type:
Bool
- Default value:
No
- Description:
Use FITAODERIV for Coulomb potential
Frequencies- Type:
Float List
- Default value:
[0.0]
- Unit:
eV
- Description:
List of frequencies of incident light, the perturbing field, at which the time-dependent properties will be calculated.
GIAO- Type:
Bool
- Default value:
No
- Description:
Use gauge-included atomic orbitals
Gamma- Type:
Bool
- Default value:
No
- Description:
Will use 2n+1 rule to calculate gamma.
HirshPol- Type:
Bool
- Default value:
No
- Description:
Hirshfeld Polarizability of fragments
IDRI- Type:
Bool
- Default value:
No
- Description:
LifeTime- Type:
Float
- Unit:
Hartree
- Description:
Specify the resonance peak width (damping) in Hartree units. Typically the lifetime of the excited states is approximated with a common phenomenological damping parameter. Values are best obtained by fitting absorption data for the molecule, however, the values do not vary a lot between similar molecules, so it is not hard to estimate values. A value of 0.004 Hartree was used in Ref. [266].
MAG_DIPOLE_MAG_DIPOLE- Type:
String
- Description:
MagOptRot- Type:
Bool
- Default value:
No
- Description:
Calculate magneto-optical rotation
MagneticPert- Type:
Bool
- Default value:
No
- Description:
Use magnetic field as a perturbation
NBO- Type:
Bool
- Default value:
No
- Description:
Perform NBO analysis
NoCore- Type:
Bool
- Default value:
No
- Description:
if NOCORE is set we skip the core potential in diamagnetic term and/or in the unperturbed density of the CPKS solvers
OKE- Type:
Bool
- Default value:
No
- Description:
OPTICALR- Type:
Bool
- Default value:
No
- Description:
OpticalRotation- Type:
Bool
- Default value:
No
- Description:
Calculate optical rotation
QuadBeta- Type:
Bool
- Default value:
No
- Description:
Quadrupole operators with beta tensor
QuadPert- Type:
Bool
- Default value:
No
- Description:
Calculate quadrupole-quadrupole polarizability
Quadratic- Type:
Bool
- Default value:
No
- Description:
Calculate quadratic response
Quadrupole- Type:
Bool
- Default value:
No
- Description:
Calculate dipole-quadrupole polarizability
Raman- Type:
Bool
- Default value:
No
- Description:
SCF- Type:
String
- Description:
Specify CPKS parameters such as the degree of convergence and the maximum number of iterations: NOCYC - disable self-consistence altogetherNOACCEL - disable convergence accelerationCONV - convergence criterion for CPKS. The default value is 10-6 . The value is relative to the uncoupled result (i.e. to the value without self-consistence).ITER - maximum number of CPKS iterations, 50 by default.Specifying ITER=0 has the same effect as specifying NOCYC.
SHG- Type:
Bool
- Default value:
No
- Description:
STATIC- Type:
Bool
- Default value:
No
- Description:
THG- Type:
Bool
- Default value:
No
- Description:
TPA- Type:
Bool
- Default value:
No
- Description:
Traceless- Type:
Bool
- Default value:
No
- Description:
Traceless quadrupole tensors
VROA- Type:
Bool
- Default value:
No
- Description:
Calculate Vibrational Raman Optical Activity.
VelocityOrd- Type:
Bool
- Default value:
No
- Description:
Use VelocityOrd without GIAOs
XAlpha- Type:
Bool
- Default value:
No
- Description:
Xalpha potential
Aromaticity- Type:
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.
RingAtoms- Type:
Integer List
- Recurring:
True
- Description:
List of the atom numbers that form a ring. For each ring a separate line.
AtomicChargesTypeForAMS- Type:
Multiple Choice
- Default value:
Mulliken
- Options:
[Mulliken, Hirshfeld, CM5, Voronoi, MDC-M, MDC-D, MDC-Q, QTAIM]
- GUI name:
Atomic charges for AMS
- Description:
Type of atomic charges to be used by AMS. Note that some of these atomic charges are computed and printed by default in ADF. Hirshfeld charges are available only for default atomic fragments.
Balance- Type:
Bool
- Default value:
No
- Description:
Measure the actual speed of the nodes in the parallel machine
Basis- Type:
Block
- Description:
Definition of the basis set
Core- Type:
Multiple Choice
- Default value:
Large
- Options:
[None, Small, Large]
- GUI name:
Frozen core
- Description:
Select the size of the frozen core you want to use. Small and Large will be interpreted within the basis sets available (of the selected quality), and might refer to the same core in some cases. If you specify ‘None’ you are guaranteed to have an all-electron basis set.
CreateOutput- Type:
Bool
- Default value:
No
- Description:
If true, the output of the atomic create runs will be printed to standard output. If false, it will be saved to the file CreateAtoms.out in the AMS results folder.
FitType- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE]
- GUI name:
STO fit set
- Description:
Expert option. Select the auxiliary fit to be used for STOfit or old Hartree-Fock RI scheme. The fit set for a given atom is taken from the all-electron basis set file for the specified choice, for the same element as the atom. By default (Auto) the fit set is taken from the original basis set file.
Path- Type:
String
- Description:
The name of an alternative directory with basis sets to use. ADF looks for appropriate basis sets only within this directory. Default $AMSRESOURCES/ADF.
PerAtomType- Type:
Block
- Recurring:
True
- Description:
Defines the basis set for all atoms of a particular type.
Core- Type:
Multiple Choice
- Options:
[None, Small, Large]
- Description:
Size of the frozen core.
File- Type:
String
- Description:
The path of the basis set file (the path can either absolute or relative to $AMSRESOURCES/ADF). Note that one should include ZORA in the path for relativistic calculations, for example ‘ZORA/QZ4P/Au’. Specifying the path to the basis file explicitly overrides the automatic basis file selection via the Type and Core subkeys.
Symbol- Type:
String
- Description:
The symbol for which to define the basis set.
Type- Type:
Multiple Choice
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]
- Description:
The basis sets to be used.
PerRegion- Type:
Block
- Recurring:
True
- Description:
Defines the basis set for all atoms in a region. If specified, this overwrites the values set with the Basis%Type and Basis%PerAtomType keywords for atoms in that region. Note that if this keyword is used multiple times, the chosen regions may not overlap.
Core- Type:
Multiple Choice
- Default value:
Large
- Options:
[None, Small, Large]
- Description:
Size of the frozen core.
Region- Type:
String
- Description:
The identifier of the region for which to define the basis set. Note that this may also be a region expression, e.g. ‘myregion+myotherregion’ (the union of two regions).
Type- Type:
Multiple Choice
- Default value:
DZ
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]
- Description:
The basis sets to be used.
Type- Type:
Multiple Choice
- Default value:
DZ
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, TZ2P-J, QZ4P-J, mTZ2P, AUG/ASZ, AUG/ADZ, AUG/ADZP, AUG/ATZP, AUG/ATZ2P, ET/ET-pVQZ, ET/ET-QZ3P, ET/ET-QZ3P-1DIFFUSE, ET/ET-QZ3P-2DIFFUSE, ET/ET-QZ3P-3DIFFUSE, Corr/TZ3P, Corr/QZ6P, Corr/ATZ3P, Corr/AQZ6P, POLTDDFT/DZ, POLTDDFT/DZP, POLTDDFT/TZP]
- GUI name:
Basis set
- Description:
Select the basis set to use. SZ: Single Z DZ: Double Z DZP: Double Z, 1 polarization function TZP: Triple Z, 1 polarization function TZ2P: Triple Z, 2 polarization functions QZ4P: Quad Z, 4 pol functions, all-electron AUG: Augmented (extra diffuse functions) ET: Even tempered all electron basis sets J: Extra tight functions These descriptions are meant to give an indication of the quality, but remember that ADF uses Slater type functions. For standard calculations (energies, geometries, etc.) the relative quality is: SZ < DZ < DZP < TZP < TZ2P < ET-pVQZ < QZ4P The basis set chosen will apply to all atom types in your molecule. If no matching basis set is found, ADF will try to use a basis set of better quality. For TDDFT applications and small negatively charged atoms or molecules, use basis sets with extra diffuse functions. J: TZ2P-J, QZ4P-J: for use in ESR hyperfine or NMR spin-spin couplings. Use the Basis panel to select a basis set per atom type, and to see what basis set actually will be used.
BeckeGrid- Type:
Block
- Description:
Options for the numerical integration grid.
AllowAngularBoost- Type:
Bool
- Default value:
Yes
- Description:
Allow automatic augmentation of the Lebedev spherical grid for highly coordinated atoms.
InnerShellsPruning- Type:
Bool
- Default value:
Yes
- Description:
Allow automatic pruning of the Lebedev spherical grid for shells close to the nuclei.
PartitionFunPruning- Type:
Bool
- Default value:
Yes
- Description:
Allow pruning of integration points based on the value of the partition function.
QPNear- Type:
Float
- Unit:
Angstrom
- Description:
Only relevant if you have specified point charges in the input file. ADF generates grids only about those point charges that are close to any real atoms. The criterion, input with the qpnear subkey, is the closest distance between the point charge at hand and any real atom.
Quality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Quality of the integration grid. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
QualityPerRegion- Type:
Block
- Recurring:
True
- Description:
Sets the grid quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality- Type:
Multiple Choice
- Options:
[Basic, Normal, Good, VeryGood, Excellent]
- Description:
The region’s integration grid quality.
Region- Type:
String
- Description:
The identifier of the region for which to set the quality.
RadialGridBoost- Type:
Float
- Description:
The number of radial grid points will be boosted by this factor. Some XC functionals require very accurate radial integration grids, so ADF will automatically boost the radial grid by a factor 3 for the following numerically sensitive functionals: LibXC M05, LibXC M05-2X, LibXC M06-2X, LibXC M06-HF, LibXC M06-L, LibXC M08-HX, LibXC M08-SO, LibXC M11-L, LibXC MS0, LibXC MS1, LibXC MS2, LibXC MS2H, LibXC MVS, LibXC MVSH, LibXC N12, LibXC N12-SX, LibXC SOGGA11, LibXC SOGGA11-X, LibXC TH1, LibXC TH2, LibXC WB97, LibXC WB97X, MetaGGA M06L, MetaHybrid M06-2X, MetaHybrid M06-HF, MetaGGA MVS.
BondOrders- Type:
Block
- Description:
Options for the calculation of bond orders. Note: the calculation of bond orders should be requested via the Properties%BondOrders input option in the AMS driver input.
Calculate- Type:
Bool
- Default value:
No
- Description:
Whether or not the bond orders should be calculated. This is for internal use/debug purposes, except for multi-atomic fragments. In case of atomic fragments one should request the bond orders at the AMS driver level via the Properties%BondOrders input option. For multi-atomic fragments, however, one should not request the bond orders at the AMS driver level, but instead use this key.
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.
Dependency- Type:
Block
- Description:
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Fix dependencies
- Description:
Used to make the basis or fit set linearly independent, up to the threshold specified below. This is typically important when you have many diffuse functions in your basis or fit set.
bas- Type:
Float
- Default value:
0.0001
- GUI name:
Threshold for basis
- Description:
A criterion applied to the overlap matrix of unoccupied normalized SFOs. Eigenvectors corresponding to smaller eigenvalues are eliminated from the valence space. Note: if you choose a very coarse value, you will remove too many degrees of freedom in the basis set, while if you choose it too strict, the numerical problems may not be countered adequately.
eig- Type:
Float
- Default value:
100000000.0
- Description:
Merely a technical parameter. When the DEPENDENCY key is activated, any rejected basis functions (i.e.: linear combinations that correspond with small eigenvalues in the virtual SFOs overlap matrix) are normally processed until diagonalization of the Fock matrix takes place. At that point, all matrix elements corresponding to rejected functions are set to zero (off-diagonal) and BigEig (diagonal). In AMSinput you must check the Fix Linear dependency check box for this option to be used.
fit- Type:
Float
- Default value:
1e-10
- GUI name:
Threshold for fit
- Description:
Similar to Dependency%bas. The criterion is now applied to the overlap matrix of fit functions. The fit coefficients, which give the approximate expansion of the charge density in terms of the fit functions (for the evaluation of the coulomb potential) are set to zero for fit functions (i.e.: combinations of) corresponding to small-eigenvalue eigenvectors of the fit overlap matrix.
Diffuse- Type:
Bool
- Default value:
No
- Description:
Adding diffuse integration points in case of the old Voronoi numerical integration grid.
DIMPAR- Type:
Non-standard block
- Description:
In this block, the parameters for the DIM atoms are defined in DIM/QM calculations.
DIMQM- Type:
Non-standard block
- Description:
Input for DIM/QM
DipoleLength- Type:
Bool
- Default value:
No
- Description:
Use dipole-length elements for perturbing (external) integrals in CURRENT response
DipoleResponse- Type:
Bool
- Default value:
No
- Description:
DumpBasisOnly- Type:
Bool
- Default value:
No
- Description:
Dump basis and fit set files use for each atom.
ElectronTransfer- Type:
Block
- Description:
Block key for charge transfer integrals with FDE.
CDFT- Type:
Bool
- Default value:
No
- Description:
Debug- Type:
Bool
- Default value:
No
- Description:
Disjoint- Type:
Bool
- Description:
FDE- Type:
Bool
- Default value:
No
- Description:
InvThr- Type:
Float
- Default value:
0.001
- Description:
Joint- Type:
Bool
- Description:
KNADD- Type:
Bool
- Default value:
No
- Description:
NonCT- Type:
Bool
- Default value:
No
- Description:
NumFrag- Type:
Integer
- Description:
Print- Type:
String
- Description:
EnergyFrag- Type:
Non-standard block
- Description:
EPrint- Type:
Block
- Description:
Print switches that require more specification than just off or on
AtomPop- Type:
String
- Description:
Mulliken population analysis on a per-atom basis
BASPop- Type:
String
- Description:
Mulliken population analysis on a per-bas-function basis
Eigval- Type:
String
- Description:
One-electron orbital energies
Fit- Type:
String
- Description:
Fit functions and fit coefficients
Frag- Type:
String
- Description:
Building of the molecule from fragments
FragPop- Type:
String
- Description:
Mulliken population analysis on a per fragment basis
Freq- Type:
String
- Description:
Intermediate results in the computation of frequencies (see debug: freq).
GeoStep- Type:
String
- Description:
Geometry updates (Optimization, Transition State, …)
NumInt- Type:
String
- Description:
Numerical Integration
OrbPop- Type:
Non-standard block
- Description:
(Mulliken type) population analysis for individual MOs
OrbPopEr- Type:
String
- Description:
Energy Range (ER) in hartree units for the OrbPop subkey
Repeat- Type:
String
- Description:
Repetition of output in Geometry iterations (SCF, optimization, …)
SCF- Type:
String
- Description:
Self Consistent Field procedure
SFO- Type:
String
- Description:
Information related to the Symmetrized Fragment Orbitals and the analysis
TF- Type:
String
- Description:
Transition Field method
ESR- Type:
Block
- Description:
Enabled- Type:
Bool
- Default value:
No
- Description:
Calculate ESR (g- and/or A tensors)
PARANMR- Type:
Bool
- Default value:
No
- Description:
Paramagnetic part NMR shielding.
ETSNOCV- Type:
Block
- Description:
Perform ETS-NOCV analysis.
EKMin- Type:
Float
- Default value:
2.0
- Unit:
kcal/mol
- GUI name:
Energy threshold
- Description:
The threshold for orbital interaction energy contributions corresponding to deformation density components originating from each NOCV-pairs
ENOCV- Type:
Float
- Default value:
0.05
- GUI name:
NOCVs with ev larger than
- Description:
The threshold for NOCV-eigenvalues
Enabled- Type:
Bool
- Default value:
No
- Description:
Perform ETS-NOCV analysis.
RhoKMin- Type:
Float
- Default value:
0.01
- GUI name:
Population threshold
- Description:
The threshold for population analysis of each deformation density contribution in terms of individual SFOs.
TVanalysis- Type:
Bool
- Default value:
No
- GUI name:
T/V analysis
- Description:
Perform T/V decomposition
ExactDensity- Type:
Bool
- Default value:
No
- Description:
Use the exact density (as opposed to the fitted density) for the computation of the exchange-correlation potential
Excitations- Type:
Block
- Description:
Excitation energies: UV/Vis
AAS- Type:
Bool
- Default value:
No
- Description:
Use the molecular orbitals from a DFT ground state calculation as input to an excited state calculation with TDDFT-aas coupling matrices
ALLXASMOMENTS- Type:
Bool
- Default value:
No
- Description:
To be used in combination with XAS. This will print out all the individual transition moments used within the calculation of the total oscillator strength
ALLXASQUADRUPOLE- Type:
Bool
- Default value:
No
- Description:
To be used in combination with XAS.This will print out the individual oscillator strength components to the total oscillator strength.
Allowed- Type:
Bool
- Default value:
No
- Description:
Treat only those irreducible representations for which the oscillator strengths will be nonzero (as opposed to all)
AlsoRestricted- Type:
Bool
- Description:
Include also excitation energies in which a spin-restricted exchange-correlation kernel is used
Analytical- Type:
Bool
- Default value:
No
- Description:
The required integrals for the CD spectrum are calculated analytically, instead of numerically. Only used in case of CD spectrum
AsympCor- Type:
Float
- Default value:
500.0
- Description:
BSE- Type:
Bool
- Default value:
No
- Description:
Solve the static Bethe-Salpeter equation based on a GW calculation
CDSpectrum- Type:
Bool
- Default value:
No
- Description:
Compute the rotatory strengths for the calculated excitations, in order to simulate Circular Dichroism (CD) spectra
DTensor- Type:
String
- Description:
MCD gtensor
Davidson- Type:
Non-standard block
- Description:
Use the Davidson procedure
Descriptors- Type:
Bool
- Default value:
No
- Description:
Compute charge-transfer descriptors and SFO analysis
Descriptors_CT_AT_Rab- Type:
Float
- Default value:
2.0
- Description:
Atomic distance criterion used for the calculation of CT_AT descriptors
ESESTDM- Type:
Bool
- Default value:
No
- Description:
Compute transition dipole moments between excited states
Exact- Type:
Non-standard block
- Description:
The most straightforward procedure is a direct diagonalization of the matrix from which the excitation energies and oscillator strengths are obtained. Since the matrix may become very large, this option is possible only for very small molecules
FullKernel- Type:
Bool
- Default value:
No
- Description:
Use the non-ALDA kernel (with XCFUN)
GTensor- Type:
String
- Description:
MCD gtensor
HDA- Type:
Bool
- Default value:
No
- GUI name:
Hybrid diagonal approximation
- Description:
Activate the diagonal HF exchange approximation. This is only relevant if a (meta-)hybrid is used in the SCF.
HDA_CutOff- Type:
Float
- Default value:
10000000.0
- Unit:
eV
- GUI name:
HDA cutoff
- Description:
This is cutoff based on differences in energy between eps_virt-eps_occ, to reduce number of diagonal HF exchange integrals.
Iterations- Type:
Integer
- Default value:
200
- Description:
The maximum number of attempts within which the Davidson algorithm has to converge
KFWrite- Type:
Integer
- Default value:
3
- Description:
If kfwrite is 0 then do not write contributions, transition densities, and restart vectors to TAPE21, since this can lead to a huge TAPE21, especially if many excitations are calculated. 3 means that contributions, transition densities, and restart vectors are written to TAPE21.
Lowest- Type:
Integer List
- Default value:
[10]
- GUI name:
Number of excitations
- Description:
Number of lowest excitations to compute
MCD- Type:
String
- Description:
TODO: Magnetic Circular Dichroism
NTO- Type:
Bool
- Default value:
No
- Description:
Compute the Natural Transition Orbitals
N_HDA_integral- Type:
Integer
- Default value:
1000000000
- Description:
Maximum number of HDA integrals
N_SFO- Type:
Integer
- Default value:
40
- Description:
Number of SFO analyzed and printed
OnlySing- Type:
Bool
- Description:
Compute only singlet-singlet excitations
OnlyTrip- Type:
Bool
- Description:
Compute only singlet-triplet excitations
Orthonormality- Type:
Float
- Default value:
1e-06
- Description:
The Davidson algorithm orthonormalizes its trial vectors. Increasing the default orthonormality criterion increases the CPU time somewhat, but is another useful check on the reliability of the results.
ROKSTDDFTType- Type:
Multiple Choice
- Default value:
S-TDA
- Options:
[R-TDA, S-TDA, X-TDA]
- Description:
Specifies the type of method to be used in case of ROKS-TDA-DFT spin conserved excitations. SF-TDA will be used in case of spin-flip excitations.
Residu- Type:
Float
- Default value:
1e-06
- Unit:
Hartree
- Description:
SFOAnalysis- Type:
Bool
- Default value:
No
- Description:
Do SFO analysis
SOSFreq- Type:
Float
- Description:
STDA- Type:
Bool
- Default value:
No
- Description:
Simplified Tamm-Dancoff approach
STDDFT- Type:
Bool
- Default value:
No
- Description:
Simplified time-dependent DFT
ScaleCoul- Type:
Float
- Default value:
1.0
- Description:
Scaling of Coulomb kernel with scale parameter
ScaleHF- Type:
Float
- Default value:
1.0
- Description:
Scaling of the HF part of the kernel with scale parameter
ScaleXC- Type:
Float
- Default value:
1.0
- Description:
Scaling of the XC-kernel (excluding a possible HF-part) with scale parameter
Select- Type:
String
- Description:
Rather than selecting the first nmcdterm transitions for consideration individual transitions can be selected through the SELECT keyword
SingleOrbTrans- Type:
Bool
- Default value:
No
- Description:
keyword to use only orbital energy differences
TD-DFTB- Type:
Bool
- Default value:
No
- Description:
Use the molecular orbitals from a DFT ground state calculation as input to an excited state calculation with TD-DFTB coupling matrices
TDA-DFTB- Type:
Bool
- Default value:
No
- Description:
Use the molecular orbitals from a DFT ground state calculation as input to an excited state calculation with TDA-DFTB coupling matrices
Tolerance- Type:
Float
- Default value:
1e-06
- Unit:
Hartree
- Description:
Vectors- Type:
Integer
- Description:
The maximum number of trial vectors in the Davidson algorithm for which space is allocated. If this number is small less memory will be needed, but the trial vector space is smaller and has to be collapsed more often, at the expense of CPU time. The default if usually adequate.
Velocity- Type:
Bool
- Default value:
No
- GUI name:
Velocity representation
- Description:
Calculates the dipole-velocity representation of the oscillator strength. If applicable, the dipole-velocity representation of the rotatory strength is calculated. Default the dipole-length representation of the oscillator strength and rotatory strength is calculated
XAS- Type:
Bool
- Default value:
No
- Description:
Calculation of the higher order multipole moment integrals and the calculation of the quadrupole oscillator strengths. This will only print the total oscillator strength and the excitation energy.
ExcitedEDA- Type:
Block
- Description:
Options for excited energy decomposition (EDA).
Calc- Type:
Multiple Choice
- Default value:
None
- Options:
[None, Electrostatic, Pauli, All]
- Description:
None: No calculation of parts of excited EDA. Electrostatic: calculate electrostatic part EDA excited state. Pauli: calculate Pauli repulsion part of excited state.
ElectrostaticFile- Type:
String
- Default value:
- Description:
Path to adf.rkf file from which ADF reads electrostatic part excited EDA.
PauliFile- Type:
String
- Default value:
- Description:
Path to adf.rkf file from which ADF reads Pauli repulsion part excited EDA.
ExcitedGO- Type:
Block
- Description:
Excited state geometry optimization
ALLGRADIENTS- Type:
Bool
- Default value:
No
- Description:
CPKS- Type:
Block
- Description:
Some control parameters for the CPKS(Z-vector) part of the TDDFT gradients calculation
Eps- Type:
Float
- Default value:
0.0001
- Description:
Convergence requirement of the CPKS
IterOut- Type:
Integer
- Default value:
5
- Description:
Details of the CPKS calculation are printed every iter iterations
NoPreConiter- Type:
Integer
- Default value:
200
- Description:
maximum number of iterations allowed for the unpreconditioned solver.
PreConiter- Type:
Integer
- Default value:
30
- Description:
maximum number of iterations allowed for the preconditioned solver
EigenFollow- Type:
Bool
- Default value:
No
- Description:
This key tries to follow the eigenvector in excited state geometry optimizations
Output- Type:
Integer
- Default value:
0
- Description:
The amount of output printed. A higher value requests more detailed output
SING_GRADS- Type:
Non-standard block
- Description:
Singlet- Type:
Bool
- Default value:
Yes
- Description:
Singlet-singlet excitation is considered
State- Type:
String
- Description:
Choose the excitation for which the gradient is to be evaluated: ‘State Irreplab nstate’. ‘Irreplab’ is the label from the TDDFT calculation. NOTE: the TDDFT module uses a different notation for some representation names, for example, A’ is used instead of AA. ‘nstate’: this value indicates that the nstate-th transition of symmetry Irreplab is to be evaluated. Default is the first fully symmetric transition.
TRIP_GRADS- Type:
Non-standard block
- Description:
Triplet- Type:
Bool
- Default value:
No
- Description:
Singlet-triplet excitation is considered
ExcitonTransfer- Type:
Block
- Description:
Block key for exciton transfer integrals with ROSE or FOCDFT.
FilteredCouplings- Type:
Block
- Description:
Details on filter used for electronic couplings in the output
MaxEnergy- Type:
Float
- Default value:
10.0
- Unit:
eV
- Description:
Max. energy (in eV) of diabatic states
MaxEnergyDiff- Type:
Float
- Default value:
0.5
- Unit:
eV
- Description:
Max. energy difference (in eV) between diabatic states
MinCoupling- Type:
Float
- Default value:
0.1
- Description:
Min. coupling value (in meV) that is printed
MinEnergy- Type:
Float
- Default value:
0.0
- Unit:
eV
- Description:
Min. energy (in eV) of diabatic states
FullRun- Type:
Bool
- Default value:
No
- Description:
Include run without restriction of localization of occupied and/or virtual orbitals.
LocalCouplingsOnly- Type:
Bool
- Default value:
No
- Description:
Only account for couplings between local diabatic states
Localize- Type:
Multiple Choice
- Default value:
OccupiedOnly
- Options:
[OccupiedOnly, OccupiedAndVirtual]
- Description:
Localize OccupiedAndVirtual means that separately purely localized excitations and purely charge-transfer excitations are calculated. Localize OccupiedOnly means that an excitation may have local and charge-transfer character, but the excitation only has contributions from occupied orbitals on one fragment. Only relevant in case block key FOCDFT is used or ROSE orbitals are used.
Output- Type:
Multiple Choice
- Default value:
AllCouplings
- Options:
[AllCouplings, FilteredCouplings, AllAndFilteredCouplings]
- Description:
Amount of output
SecondOrder- Type:
Bool
- Default value:
No
- Description:
Include 2nd-order correction to electronic couplings
UseRose- Type:
Bool
- Default value:
No
- Description:
Use ROSE.
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:
FDEFragments- Type:
Non-standard block
- Description:
Definitions of the FDE fragment types.
FitExcit- Type:
Bool
- Default value:
No
- Description:
FOCDFT- Type:
Block
- Description:
Localize orbitals on fragments and constrain charge and spin polarization on fragments.
Charge- Type:
Float List
- Description:
Constrain charge on fragments. Number of charges should be the same as number of fragments, and sum should add up to total charge.
ElectronTransfer- Type:
Block
- Description:
Charge- Type:
Float List
- Description:
Constrain charge on fragments for the second calculation. Number of charges should be the same as number of fragments, and sum should add up to total charge.
OffDiagonalHF- Type:
Bool
- Default value:
No
- Description:
Off diagonal HF matrix elements.
OffDiagonalHFValue- Type:
Float
- Default value:
1.0
- Description:
Amount of HF in case off diagonal HF matrix elements.
SpinPolarization- Type:
Float List
- Description:
Constrain spin polarization on fragments for the second calculation. Number of spin polarization values should be the same as number of fragments, and sum should add up to total spin polarization. Calculation should be spin unrestricted.
SpinPolarization- Type:
Float List
- Description:
Constrain spin polarization on fragments. Number of spin polarization values should be the same as number of fragments, and sum should add up to total spin polarization. Calculation should be spin unrestricted.
ForceALDA- Type:
Bool
- Default value:
No
- Description:
In spin-flip TDDFT, the XC kernel can be calculated directly from the XC potential. To use the LDA potential for the XC kernel, which roughly corresponds to the ALDA in ordinary TDDFT, one must specify the key
Fragments- Type:
Non-standard block
- Description:
Definitions of the fragment type/files: {FragmentName FragmentFile}. In the block header one can specify the directory where the fragment files are located
FragMetaGGAToten- Type:
Bool
- Default value:
No
- GUI name:
XC energy difference (for meta XCs): Use molecular grid
- Description:
By setting this to true the difference in the metahybrid or metagga exchange-correlation energies between the molecule and its fragments will be calculated using the molecular integration grid, which is more accurate than the default, but is much more time consuming.
FragOccupations- Type:
Non-standard block
- Description:
Simulation of unrestricted fragments with the key FRAGOCCUPATIONS. Fragments need to be calculated spin-restricted. One can specify occupation numbers as if these fragments are calculated spin-unrestricted. The sum of spin-alpha and spin-beta occupations must, for each fragment orbital in each irrep separately, be equal to the total spin-restricted occupation of that orbital in the fragment.
FullFock- Type:
Bool
- Default value:
No
- GUI name:
Full Fock matrix: Always
- Description:
Calculate the full Fock matrix each SCF iteration (instead of the difference with the previous cycle).
FullTotEn- Type:
Bool
- Default value:
No
- Description:
Fuzzy_BO- Type:
Bool
- Default value:
No
- Description:
GPU- Type:
Block
- Description:
Set GPU options
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Use GPU
- Description:
Use a CUDA-compatible GPU.
UseDevices- Type:
Integer List
- GUI name:
Only use devices
- Description:
Use only specified devices for this calculation. Multiple devices will be distributed evenly among MPI ranks.
GW- Type:
Block
- Description:
Instruct ADF to perform a G0W0 calculation.
AdaptiveMixing- Type:
Float List
- Description:
Requests to use adaptive mixing instead of DIIS and sets the staring mixing parameter for mixing of Green’s function in case of self-consistency. Adapative mixing is recommenened in case a qsGW calculation does not converge with DIIS. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.
AnalyticalIntegration- Type:
Block
- Description:
Use analytical integration to calculate the self-energy. Very slow, unless the system is very small but useful to check the accuracy of the frequency integration
Enabled- Type:
Bool
- Default value:
No
- GUI name:
analytical integration
- Description:
Enable the calculation of the GW quasi-particle energies via analytical integration.
SpectralFunctionResolution- Type:
Integer
- Default value:
800
- Description:
Number of points at which spectral function is evaluated.
TDA- Type:
Bool
- Default value:
No
- Description:
Solve the linear reponse equations in the Tamm-Dancoff approximation.
eta- Type:
Float
- Default value:
0.001
- Description:
Artificial (positive) broadening parameter for evaluation of self-energy in analytical integration. Ideally should be as small as possible but this might lead to convergence issues in partially self-consistent approaches. In this case, a value of up to 0.1 is possible.
Converge- Type:
Block
- Description:
Sets convergence criteria for the GW calculation in self-consistent case
Density- Type:
Float List
- Default value:
[1e-08, 1e-05]
- Description:
First Criterion for self-consistency procedure to terminate. Criterion is the trace of the density matrix. Ignored in non-selfconsistent Calculation and in eigenvalue self-consistent GW It is possible to run a qsGW calculation with an inner SCF loop which updates the static part of the elf-energy only. This can be useful to accelerate the convergence in case linear mixing is used. It is not recommended to use linear mixing, so it is also not recommened to use that inner loop as well. The second number in this list specifies the convergence criterion for the inner SCF loop.
HOMO- Type:
Float
- Default value:
0.003
- Unit:
eV
- GUI name:
HOMO energy convergence
- Description:
Criterion for self-consistency procedure to terminate. The self-consistent GW calculation terminates, when the difference between the HOMO QP energies between 2 consecutive iterations is below this number. The LUMO energy converged faster than the HOMO energy so when the HOMO energy is converged according to this criterion, the LUMO energy will be converged as well. In non-selfconsistent Calculation, this criterion is ignored.
DIIS- Type:
Integer
- Default value:
10
- Description:
Requests to use DIIS. This is the Default. Number of expansion coefficients can be requested as well. Ignored in non-selfconsistent calculation
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Calculate GW quasi-particle energies
- Description:
Enable the calculation of the GW quasi-particle energies.
FixedGrids- Type:
Bool
- Default value:
No
- Description:
In a self-consistent GW calculation, do not recalculate Grids. Can be useful in case of convergence problems. Only relevant for qsGW and qsGW0. In case of evGW and evGW0, the grids are always kept fixed.
LinearMixing- Type:
Float List
- Description:
Requests to use linear mixing instead of DIIS and sets the mixing parameter for linear mixing of Green’s function in case of self-consistency. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.
LinearizeQPequations- Type:
Bool
- Default value:
No
- Description:
Instead of solving the non-linear QP equations in a G0W0 (or evGW calculation) by bisection exacly, linearize them by first-order Taylor expansion. This is not recommended since it does not save computational time when used together with analytical continuation (as implemented in AMS). It might however be useful for benchmarking or for validating results. If the results os the linearization differ by a lot (for instance, more than 0.1 eV in frontier QP energies) from the non-linearized results, this might indicate that the GW calculation is not reliable.
OffDiagonalEFermi- Type:
Bool
- Default value:
No
- Description:
Analytically continue the off-diagonal elements of the KSF2 qsGW Hamiltonian at the Fermi-energy instead of omega=0. Typically leads to slightly lower QP energies, i.e. higher ionization potentials. The HOMO-LUMO gaps are typically not affected.
Polarizability- Type:
Multiple Choice
- Default value:
RPA
- Options:
[RPA, BSE, G4W1, G4V1, TDHF]
- Description:
Sets the expression for the Polarizability used in the GW calculation. RPA is the Default and amounts to a standard GW calculation. BSE denotes screening in the Bethe-Salpeter-equation formalism.
PrintAllSolutions- Type:
Bool
- Default value:
No
- Description:
Print out all solutions for all requested states. Detects multiple solutions of the QP equations.
PrintSpectralFunction- Type:
Bool
- Default value:
No
- Description:
Plot the self-energy as a function of freuency. Aotumatically done in case of analytical continuation. However, this is expensive in the analytical integration formalism.
QPHamiltonian- Type:
Multiple Choice
- Default value:
KSF2
- Options:
[KSF1, KSF2, SRG, LQSGW]
- Description:
The quasi-particle Hamiltonian can be constructed in different ways. KSF1 refers to the original construction by Kotani, Van Schilfgaarde anf Faleev (KSF) which is also implemented in TURBOMOLE. KSF2 refers to an alternative construction by KSF. KSF1 is not recommended since it is numerically less stable than KSF2. The results are typically very similar. The QP energies at which the matrix elements are evaluated can be tweaked further, see the two subsequent keys: However, KSF2 is recommended since it typically leads to QP energies with the best agreement with experiment. Ignored when not a quasi-particle self-consistent GW calculation is performed
ScissorShift- Type:
Bool
- Default value:
No
- Description:
Only calculate the HOMO and LUMO QP energies and shift the remaining QP energies by the same amount. This is a rather crude approximaiton and not recommended. It might again be useful for benchmarking purposes.
SelfConsistency- Type:
Multiple Choice
- Default value:
G0W0
- Options:
[G0W0, EVGW0, EVGW, QSGW0, QSGW]
- Description:
Sets the level of self-consistency in a GW calculation. G0W0 calculates a one-shot, perturbative correction to the KS eigenvalues. In evGW and evGW0, the quasi-particle energies are updated until self-consistency is reached. evGW0 requests that the Green’s function is evaluated self-consistently but not the screened interaction. In qsGW, the density is updated as well, however, the self-energy is mapped to a static effective potential and the Dyson equation is solved by diagonalization instead of inversion. The results of a qsGW are independent of the choice of the underlying exchange-correlation functional and are usually the most accurate ones. The same is done in qsGW0, but the screened interaction is not updated.
SelfEnergy- Type:
Multiple Choice
- Default value:
GW
- Options:
[HF, GW, G3W2, SOSEX, GWGamma, G3W2dynamic]
- Description:
Controls the form of the self-energy. GW is the default and corresponds to the standard GW calculation. G3W2 is a GW calculation plus a perturbative second-order statically screened exchange correction (second order expansion in the self-energy). Note, that there the self-energy is always static.
nIterations- Type:
Integer List
- Default value:
[10]
- GUI name:
Number of iterations
- Description:
The maximum number of iterations within the (partially or fully) self-consistent GW calculation has to converge. Ignored when Formalism is set to G0W0
nLowest- Type:
Integer
- Default value:
1
- GUI name:
N Lowest
- Description:
Number of lowest occupied QP levels to be evaluated, overwrites nStates’
nStates- Type:
Integer
- Default value:
5
- GUI name:
N states
- Description:
Number of Quasiparticle States to be printed to output. The default is 5 states which in this case means that min(5, Number of particle states) occupied and min(5, Number of hole states) hole states are printed. The whole list of states can be printed by setting this parameter to -1’
preconditionQSGW- Type:
Bool
- Default value:
No
- Description:
If true, the QSGW equations are solved but prior to each diagonalization, i.e. a G0W0 calculation is performed to find the optimal QP energies at which to analytically continue the self-energy. This is in principle a more consistent construction than KSF1 or KSF2 since the diagonal elements are consistent with G0W0. In KSF1 and KSF2, the diagonal elements are evaluated at the QP energies from the previous iteration which is equivalent to a zeroth-order Taylor expansion of the diaognal elements around the previous QP energies.Enabling this option typically leads to slightly lower QP energies.
GZip- Type:
String
- Description:
GZip the corresponding tape (possibly working only for TAPE21)
HartreeFock- Type:
Bool
- Default value:
No
- Description:
Compute hybrid meta-GGA energy functionals (if METAGGA key is True)
HFAtomsPerPass- Type:
Integer
- Description:
Memory usage option for old HF scheme
HFMaxMemory- Type:
Integer
- Description:
Memory usage option for old HF scheme
hydrogenbonds- Type:
Bool
- Default value:
No
- Description:
Option for SFO population analysis to print small numbers.
IgnoreOverlap- Type:
Bool
- Default value:
No
- Description:
Expert option. Ignore that atoms are close.
ImportEmbPot- Type:
String
- Description:
File containing an external embedding potential (FDE calculations only)
ImportGrid- Type:
String
- Description:
FDE option for importing numerical integration grid.
Integration- Type:
Block
- Description:
Options for the Voronoi numerical integration scheme
ACCINT- Type:
Float List
- Description:
The main precision parameter Its value defines the number of significant digits by which an internal set of standard integrals must be evaluated. The number and distribution of integration points is tuned accordingly. For normal applications this should yield a nearly optimal (given the underlying method) generation of points and weights. The default depends on the run type.
ACCOUT- Type:
Float
- Description:
The region of space further away from the atoms, outside the polyhedrons, has its own precision parameter. By default accout=accint.
ACCPYR- Type:
Float
- Description:
Similarly this subkey sets the test level for the parts of the pyramids outside the atomic sphere. Default: accpyr=accint.
ACCPYU- Type:
Float
- Description:
The truncated pyramids are mathematically transformed into unit cubes. A product Gauss integration formula is applied to the cubes, with three (test precision) parameters for the three dimensions. Accpyw controls the direction that is essentially the radial integration from the surface of the atomic sphere to the base of the pyramid. The other two control the orthogonal directions (angular). By default all three equal accpyr.
ACCPYV- Type:
Float
- Description:
The truncated pyramids are mathematically transformed into unit cubes. A product Gauss integration formula is applied to the cubes, with three (test precision) parameters for the three dimensions. Accpyw controls the direction that is essentially the radial integration from the surface of the atomic sphere to the base of the pyramid. The other two control the orthogonal directions (angular). By default all three equal accpyr.
ACCPYW- Type:
Float
- Description:
The truncated pyramids are mathematically transformed into unit cubes. A product Gauss integration formula is applied to the cubes, with three (test precision) parameters for the three dimensions. Accpyw controls the direction that is essentially the radial integration from the surface of the atomic sphere to the base of the pyramid. The other two control the orthogonal directions (angular). By default all three equal accpyr.
ACCSPH- Type:
Float
- Description:
The polyhedron method of generating integration points partitions space in atomic polyhedrons, partitioned in pyramids with their tops at the atom in the center of the polyhedron. A core like atomic sphere is constructed around the atom; this truncates the tops of the pyramids. accsph specifies the test precision for the generation of points within the spheres. By default accsph=accint.
DISHUL- Type:
Float
- Unit:
Bohr
- Description:
Sets the distance between the outermost nuclei of the molecule and the boundary planes that define the boundary between the polyhedrons and the outer region. By default dishul=2.3*R, where R is the radius of the largest atomic sphere in the molecule.
FRANGE- Type:
Float
- Unit:
Bohr
- Description:
The outward range of the outer region: integration is not performed to infinity but to a distance frange from the outermost atoms, where all functions can be assumed to be essentially zero. By default frange is derived both from accint, the general precision parameter, and from the present chemical elements: heavier atoms have longer-range functions than hydrogen say. The precise relations can be found in the implementation.
LINROT- Type:
Integer
- Description:
This parameter is significant only for symmetries with an axis of infinite rotational symmetry: C and D It is the highest rotational quantum number around this axis that occurs among the integrands. This depends on the employed basis functions and fit functions. By default the program finds this out for itself.
LINTEG- Type:
Integer List
- Description:
The maximum angular momentum quantum number of integrands centered on an atom of that type (one value for each atom type). This depends on the basis functions and on the fit functions. By default the program checks the function sets and sets the linteg values accordingly. This subkey is applied for the generation of grid points in the atomic spheres.
NOUTER- Type:
Integer
- Description:
This outer region is treated by a product formula: outwards times parallel. The latter involves two dimensions: the surface of the molecule say. The outward integration is performed with Gauss-Legendre quadrature, in a few separate steps. The lengths of the steps are not equal, they increase by constant factors. The total length is fixed. The number of steps is controlled with this subkey; default: 2.
OUTPAR- Type:
Float
- Description:
Similarly the integration in the directions parallel to the surface of the atomic system is controlled by a parameter. See the implementation for details.
OUTRAD- Type:
Float
- Description:
The parameter that defines the number of Gauss-Legendre integration points for each outward step. The precise relation between the actual number of points and this subkey, and the default relation between outrad and accout can be found in the implementation.
QPNEAR- Type:
Float
- Unit:
Angstrom
- Description:
If you specify point charges in the input file, there are two considerations implied for the numerical integration grid. First, since the point charges create a Coulomb singularity. The integrands (of for instance the basis function products against the Coulomb potential) can only be evaluated with high precision if the grid around the point charges has spherical symmetry and uses local spherical coordinates, exactly as is done for the atomic nuclei. Second, the point charges do not carry fit or basis functions, hence they play only a role in the more diffuse tails of the actual functions involved in integrals. Therefore, a relative low precision of the integral part close to the point charge may have little effect on the total integration accuracy. Since additional ‘spherical centers’ with their own surrounding grids increase the total number of points significantly, typically a few thousands per Coulomb center, this may result in high computational effort. Therefore, the program generates spherical grids only about those point charges that are close to the other atoms. The criterion, input with the qpnear subkey, is the closest distance between the point charge at hand and any real atom. Default 4.0 Angstrom.
RSPHER- Type:
Float List
- Unit:
Bohr
- Description:
Gives the radii of the atomic spheres, one value for each atom type. By default, the radii are derived from the chemical element (heavier atoms get larger spheres) and from the environment: the sphere must not be too large for the atomic cell (polyhedron).
IQA- Type:
Block
- Description:
Total energy decomposition based on the interacting quantum atoms (IQA) approach and using QTAIM real-space partition.
AtomsToDo- Type:
Integer List
- GUI name:
Include atoms
- Description:
Define a subset of atoms for which the IQA atom-atom interactions are calculated (no intra-atomic terms). If left empty, all atoms will be included (full IQA).
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Calculate: Interacting Quantum Atoms (IQA)
- Description:
Calculate the total energy decomposition using the interacting quantum atoms (IQA) approach and the QTAIM real-space partitioning.
Print- Type:
Multiple Choice
- Default value:
verbose
- Options:
[normal, verbose]
- Description:
Minimal output (default) or verbose mode (detailed energy decomposition)
IrrepOccupations- Type:
Non-standard block
- Description:
Explicit occupation numbers per irrep
IsotopicShift- Type:
String
- Description:
Untested
LinearScaling- Type:
Block
- Description:
Cutoff_Coulomb- Type:
Float
- Description:
determines the radii for the fit functions in the evaluation of the (short-range part of) the Coulomb potential.
Cutoff_Fit- Type:
Float
- Description:
determines how many atom pairs are taken into account in the calculation of the fit integrals and the density fit procedure. If the value is too low, charge will not be conserved and the density fitting procedure will become unreliable. This parameter is relevant for the timings of the FITINT and RHOFIH routines of ADF.
Cutoff_Multipoles- Type:
Float
- Description:
determines the cut-offs in the multipole (long-range) part of the Coulomb potential
HF_Fit- Type:
Float
- Description:
Parameter for HF exchange
Overlap_Int- Type:
Float
- Description:
determines the overlap criterion for pairs of AOs in the calculation of the Fock-matrix in a block of points. Indirectly it determines what the cut-off radii for AO’s should be. The value of ovint has a strong influence on the timing for the evaluation of the Fock matrix, which is very important for the overall timings
ProgConv- Type:
Float
- Description:
determines how the overall accuracy changes during the SCF procedure
LocOrb- Type:
Non-standard block
- Description:
The computation of localized orbitals is controlled with this block-type key
MBPT- Type:
Block
- Description:
Technical aspects of the MP2 algorithm.
Dependency- Type:
Bool
- Default value:
Yes
- Description:
If true, to improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Green’s function that are used in the MBPT equations. Disabling this key is strongly discouraged. Its value can however be changed. The key to adjust this value is RiHartreeFock%DependencyThreshold
ExcludeCore- Type:
Bool
- Description:
If active, excludes core states from the calculation of the optimal imaginary time and frequency grids. The core states are still included in all parts of the calculations. In case a frozen care calculation is performed, this key is ignored. For MP2 and double hybrid calculation, it defaults to false. For RPA and GW calculations, it defaults to true.
FitSetQuality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, VeryBasic, Basic, Normal, Good, VeryGood]
- Description:
Specifies the fit set to be used in the MBPT calculation. ‘Normal’ quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a ‘VeryGood’ fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation. If not specified or ‘Auto’, the RIHartreeFock%FitSetQuality is used.
Formalism- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, RI, LT, All]
- Description:
Specifies the formalism for the calculation of the MP2 correlation energy. ‘LT’ means Laplace Transformed MP2 (also referred to as AO-PARI-MP2), ‘RI’ means that a conventional RI-MP2 is carried out. If ‘Auto’, LT will be used in case of DOD double hybrids and SOS MP2, and RI will be used in all other cases. ‘All’ means that both RI and LT formalisms are used in the calculation. For a RPA or GW calculation, the formalism is always LT, irrespective of the formalism specified with this key.
FrequencyGridType- Type:
Multiple Choice
- Default value:
LeastSquare
- Options:
[LeastSquare, GaussLegendre]
- Description:
Use Gauss-legendre grid for imaginary frequency integration in RPA and GW calculations instead of the usually used Least-Square optimized ones. Has the advantage that it can be systematically converged and an arbitrary number of grid points can be used. Typically more grid points will be needed to get the same level of accuracy. However, the convergence of the results with the size of the grid can be more systematic. These grids can only be used when Formalism is set to RI.
IntegrationQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood]
- Description:
Specifies the integration quality to be used in the MBPT calculation. If not specified, the RIHartreeFock%IntegrationQuality is used.
SigmaFunctionalParametrization- Type:
Multiple Choice
- Default value:
S1re
- Options:
[W1, W2, S1, S2, S1re]
- Description:
Only relevant if a sigma-functional calculation is performed. Possible choices for the parametrization of the sigma-functional. Not all options are supported for all functionals.
ThresholdQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Controls the distances between atomic centers for which the product of two basis functions is not fitted any more. Especially for spatially extended, large systems, ‘VERYBASIC’ and ‘BASIC’ can lead to large computational savings, but the fit is also more approximate. If not specified, the RIHartreeFock%ThresholdQuality is used.
UseScaledZORA- Type:
Bool
- Default value:
Yes
- Description:
If true, use the scaled ZORA orbital energies instead of the ZORA orbital energies in the MBPT equations.
frozencore- Type:
Bool
- Default value:
No
- Description:
Freeze core states in correlation part of MBPT calculation
nCore- Type:
Integer
- Default value:
0
- GUI name:
Number of core levels
- Description:
Number of core states which will be excluded from the correlated calculation. Will be ignored if frozencore is false. In case nothing is specified, the number of core levels will be determined automatically. Needs to be smaller than the number of occupied states.
nFrequency- Type:
Integer
- Default value:
12
- GUI name:
N freq points
- Description:
Number of imaginary frequency points. This key is only relevant for RPA and GW and will be ignored if used in an AO-PARI-MP2 calculation. 12 Points is the default for a RPA calculation. It is technically possible to use a different number of imaginary frequency points than for imaginary time. The maximum number of points which can be requested for imaginary frequency integration is 42. Important note: The computation time and memory requirements roughly scale linearly with the number of imaginary frequency points. However, memory can be an issue for RPA and GW when the number of imaginary frequency points is high. In case a job crashes, it is advised to increase the number of nodes since the necessary memory distributes over all nodes.
nFrequencyG3W2- Type:
Integer
- Default value:
32
- GUI name:
N freq points for G3W2 integration
- Description:
Number of imaginary frequency points for G3W2 integration
nLambda- Type:
Integer
- Default value:
1
- GUI name:
Number of lambda points
- Description:
Size of coupling constant integration grid for SOSEX variants in RPA. Default is 4 points
nTime- Type:
Integer
- GUI name:
Number of time points
- Description:
Number of imaginary time points (only relevant in case the Laplace Transformed (LT) formalism is used). In the many-body-perturbation theory module in ADF, the polarizability (or Kohn-Sham density response function) is evaluated in imaginary time to exploit sparsity in the AO basis. For MP2, this is often referred to as a Laplace transform. For MP2, 9 points are the default. This is a safe choice, guaranteeing accuracies higher than 1 Kj/mol for most systems (For many simple organic systems, 6 points are sufficient for good accuracy). Only for systems with a very small HOMO-LUMO gap or low-lying core states (heavy elements starting from the 4th row of the periodic table) more points might be necessary. In principle, the same considerations apply for RPA and GW as well, however, the accuracy requirements are somewhat higher and 12 point are the default for RPA. In a GW calculation, the number of points is adjusted according to the numerical quality. Using less than 9 points is strongly discouraged except for the simplest molecules. In ADF2019, it can happen that the algorithm determining the imaginary time grid does not converge. In this case, the usual reason is that the number of points is too small and more points need to be specified. Starting from AMS2020, this does not happen any more. In case the imaginary time grid does not converge, the number of points is automatically adjusted until it does. The computation time of AO-PARI-MP2, RPA, and GW scales linearly with the number of imaginary time points.
useGreenXgrids- Type:
Bool
- Default value:
No
- Description:
Use GreenX library to generate grid points. This is recommended for larger number of grid points (> 20). Up to 34 points can be requested.
MetaGGA- Type:
Bool
- Default value:
No
- Description:
ModifyExcitation- Type:
Block
- Description:
DipStrength- Type:
Float
- Description:
GRIMMEAEX- Type:
Float
- Description:
GRIMMEALPHA- Type:
Float
- Description:
GRIMMEBETA- Type:
Float
- Description:
GRIMMEDEMAX- Type:
Float
- Description:
GRIMMEPERTC- Type:
Bool
- Description:
GRIMMETPMIN- Type:
Float
- Description:
HighExcit- Type:
Float
- Description:
NOGRIMMEPERTC- Type:
Bool
- Description:
NOverlap- Type:
Integer
- Default value:
0
- Description:
OscStrength- Type:
Float
- Description:
Use only pairs of an occupied and virtual orbital as guess vectors, for which the oscillator strength of the single-orbital transition is larger than this value
SetLargeEnergy- Type:
Float
- Default value:
1000000.0
- Unit:
Hartree
- Description:
The orbital energies of the uninteresting occupied orbitals are changed to -epsbig Hartree, and the orbital energies of the uninteresting virtual orbitals are changed to epsbig Hartree
SetOccEnergy- Type:
Float
- Description:
All occupied orbitals that have to be used will change their orbital energy to this value. In practice only useful if one has selected one occupied orbital energy, and one want to change this to another value. Default: the orbital energies of the occupied orbitals that are used are not changed.
UseOccRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only occupied orbitals which have orbital energies between the two numbers.
UseOccVirtNumbers- Type:
Integer List
- Description:
Use only pairs of an occupied and virtual orbital as guess vectors, for which in the sorted list of the orbital energy differences, the number of the single-orbital transition is between the two numbers.
UseOccVirtRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only pairs of an occupied and virtual orbital, for which the orbital energy difference is between the two numbers
UseOccupied- Type:
Non-standard block
- Description:
Use only the occupied orbitals which are specified
UseScaledZORA- Type:
Bool
- Default value:
No
- Description:
Use everywhere the scaled ZORA orbital energies instead of the ZORA orbital energies in the TDDFT equations. This can improve deep core excitation energies. Only valid if ZORA is used.
UseVirtRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only virtual orbitals which have orbital energies between the two numbers
UseVirtual- Type:
Non-standard block
- Description:
Use only the virtual orbitals which are specified
ModifyStartPotential- Type:
Non-standard block
- Description:
Modify the starting spin-dependent potential for unrestricted calculations.
NoBeckeGrid- Type:
Bool
- Default value:
No
- Description:
If true ADF will use the Voronoi numerical integration grid.
NoFDEPot- Type:
Bool
- Default value:
No
- Description:
Expert FDE option.
NoPrint- Type:
String
- Recurring:
True
- Description:
The amount of printed output is regulated with the keys Print, NoPrint, EPrint and Debug.
NoSymFit- Type:
Bool
- Default value:
No
- Description:
Do not use only an A1 symmetric fit.
NoTotEn- Type:
Bool
- Default value:
No
- Description:
NuclearModel- Type:
Multiple Choice
- Default value:
PointCharge
- Options:
[PointCharge, Gaussian]
- Description:
Model for the nuclear charge distribution. To see effects from your choice you will need to use a basis set with extra steep functions. For example you can find these in the ZORA/TZ2P-J basis directory.
NumericalQuality- Type:
Multiple Choice
- Default value:
Normal
- Options:
[Basic, Normal, Good, VeryGood, Excellent]
- Description:
Set the quality of several important technical aspects of an ADF calculation (with the notable exception of the basis set). It sets the quality of: BeckeGrid (numerical integration) and ZlmFit (density fitting). Note: the quality defined in the block of a specific technical aspects supersedes the value defined in NumericalQuality (e.g. if I specify ‘NumericalQuality Basic’ and ‘BeckeGrid%Quality Good’, the quality of the BeckeGrid will be ‘Good’)
Occupations- Type:
String
- Description:
Occupations options
OPop_Analysis- Type:
String
- Description:
OrbitalsCoulombInteraction- Type:
Integer List
- Recurring:
True
- Description:
Compute the Coulomb interaction energy between the density of two orbitals. After the key, specify the indices of the two orbitals for which you want to compute the Coulomb interaction energy. Can only be used for spin-restricted calculations. Cannot be used in case of Symmetry (use Symmetry NoSym).
OrthFragPrep- Type:
Bool
- Default value:
No
- Description:
Expert FDE option.
PertLoc- Type:
Block
- Description:
Perturbed localized molecular orbitals, correct to first order in an applied field, can be calculated in case of AORESPONSE. Can be used if the applied field changes the density in first order.
Alfa- Type:
Bool
- Default value:
No
- Description:
Analyze the static or dynamic polarizability
BField- Type:
Bool
- Default value:
No
- Description:
The perturbation is a magnetic field. Should be consistent with AORESPONSE
Beta- Type:
Bool
- Default value:
No
- Description:
Analyze the optical rotation parameter beta. The relation to G’ is beta = -G’/omega. The optical rotation parameter beta is calculated directly and has a well-defined static limit, i.e. omega can be zero or non-zero
Diag- Type:
Bool
- Default value:
Yes
- Description:
Only analyze the diagonal of the response tensor
Dynamic- Type:
Bool
- Default value:
No
- Description:
Should be used for a frequency dependent perturbation field.
EField- Type:
Bool
- Default value:
Yes
- Description:
The perturbation is an electric field
Fulltens- Type:
Bool
- Default value:
No
- Description:
The full tensor is analyzed
GPrime- Type:
Bool
- Default value:
No
- Description:
Analyze the G’ (gyration) tensor, for optical rotation dispersion. Requires a frequency dependent perturbation field, with a frequency (omega) unequal to zero.
Static- Type:
Bool
- Default value:
Yes
- Description:
should be used for a static field
PolTDDFT- Type:
Block
- Description:
POLTDDFT is a fast algorithm to solve the TDDFT equations in the space of the density fitting auxiliary basis set. The (real and imaginary part of the) diagonal of the polarizability tensor and rotatory strengths will be calculated, which can be used to calculate the photoabsorption and circular dichroism (CD) spectra.
Analysis- Type:
Bool
- Default value:
No
- Description:
An analysis of the absorption and CD spectrum in terms of single orbital transitions.
CutOff- Type:
Float
- Default value:
4.0
- Unit:
eV
- Description:
For a given point in the spectrum, only include pairs of an occupied and virtual orbital, for which the orbital energy difference is lower than the energy of the point in the spectrum plus cutoff.
Enabled- Type:
Bool
- Default value:
No
- GUI name:
UV/Vis and CD spectrum
- Description:
Calculate UV/Vis and CD spectrum from the imaginary part of the polarizability tensor at any given photon energy. This avoids the bottleneck of Davidson diagonalization.
FreqRange- Type:
Float List
- Default value:
[0.0, 5.0]
- Unit:
eV
- Description:
Specifies a frequency range of frequencies of incident light, the perturbing field, at which the complex dynamical polarizability will be calculated. 2 numbers: an upper and a lower bound. Use subkey NFreq to specify the number of frequencies.
HDA_fitted- Type:
Bool
- Default value:
No
- GUI name:
Fitted HDA
- Description:
Use fit functions to calculate HDA (Hybrid diagonal approximation), only relevant for hybrids.
Irrep- Type:
Non-standard block
- Description:
Subblock key for selecting which symmetry irreps of the excitations to calculate (all excitations by default). In the subkey data block list the symmetry irrep labels, like B1, for example
KGrid- Type:
Float
- Default value:
9.0
- Unit:
eV
- Description:
Keyword KGRID is used to discretize the energy scale for calculating the complex dynamical polarizability. Only pairs of an occupied and virtual orbital are included, for which the orbital energy difference is lower than this value. Use key NGRID to set the number of points within the energy grid.
Lambda- Type:
Float
- Default value:
1.0
- Description:
Jacob’s scaling factor for the study of plasmonic resonances. This factor, 0<lambda<1, turns on the coupling matrix K.
Lifetime- Type:
Float
- Default value:
0.1
- Unit:
eV
- Description:
Specify the resonance peak width (damping). Typically the lifetime of the excited states is approximated with a common phenomenological damping parameter. Values are best obtained by fitting absorption data for the molecule, however, the values do not vary a lot between similar molecules, so it is not hard to estimate values.
NFreq- Type:
Integer
- Default value:
100
- Description:
NFreq is the number of frequencies of incident light, the perturbing field, at which the complex dynamical polarizability will be calculated. Use FreqRange to specify the frequency range.
NGrid- Type:
Integer
- Default value:
180
- Description:
Ngrid is the number of points within the energy grid.
N_FitOrb- Type:
Integer
- Default value:
1000000000
- Description:
The number of vectors containing the coefficients we use to expand the projection of each fitting function over the electron density (of a particular molecular orbital) as a linear combination of overlap matrices between fitting functions pair
N_HDA_integral- Type:
Integer
- Default value:
1000000000
- Description:
N_SubMatricesAk- Type:
Integer
- Default value:
1000000000
- Description:
Print_Int_Time- Type:
Integer
- Default value:
0
- Description:
Print detailed timing during calculation of integrals of Tape63 and Tape64
RegionsForAnalysis- Type:
String
- Description:
Names of regions for analysis per region using the fragment projection analysis approach. Will split the absorption and CD spectrum in region_i -> region_j terms.
Velocity- Type:
Bool
- Default value:
No
- GUI name:
Velocity representation
- Description:
If True, ADF calculates the dipole moment in velocity gauge. If false: dipole-length representation is used
Print- Type:
String
- Recurring:
True
- Description:
The amount of printed output is regulated with the keys Print, NoPrint, EPrint and Debug.
QMFQ- Type:
Block
- Description:
Block input key for QM/FQ(FMu).
AtomType- Type:
Block
- Recurring:
True
- Description:
Definition of atomic types in MM environment
Alpha- Type:
Float
- Description:
Polarizability of FQFMU atom
Charge- Type:
Float
- Description:
MM fixed charge (non-polarizable only)
Chi- Type:
Float
- Description:
Electronegativity of FQ atom
Eta- Type:
Float
- Description:
Chemical Hardness of FQ atom
Symbol- Type:
String
- Description:
Symbol associated with atom type
Coords- Type:
Non-standard block
- Description:
Coordinates and fragment information (FQ only)
FDERESP- Type:
Bool
- Default value:
No
- Description:
In response calculations (TD), the polarization contribution of the FDE part is introduced at the FQ level [See F. Egidi et al. J. Chem. Phys. 2021, 154, 164107].
Forcefield- Type:
Multiple Choice
- Default value:
FQ
- Options:
[FQ, FQFMU]
- Description:
Version of the FQ family of polarizable forcefields
Frozen- Type:
Bool
- Default value:
No
- Description:
Expert option. Do not introduce polarization effect in response calculations.
Kernel- Type:
Multiple Choice
- Default value:
OHNO
- Options:
[OHNO, COUL, GAUS]
- Description:
Expert option. KERNEL can be used to choose the functional form of the charge-charge interaction kernel between MM atoms. Recommended is to use the default OHNO. The COUL screening is the standard Coulomb interaction 1/r. The OHNO choice introduce the Ohno functional (see [K. Ohno, Theoret. Chim. Acta 2, 219 (1964)]), which depends on a parameter n that is set equal to 2. Finally, the GAUS screening models each FQ charge by means of a spherical Gaussian-type distribution, and the interaction kernel is obtained accordingly. For QM/FQFMU only GAUS SCREEN is implemented.
MolCharge- Type:
Float
- Default value:
0.0
- Description:
Total charge of each fragment (FQ only)
QMSCREEN- Type:
Multiple Choice
- Default value:
GAUS
- Options:
[ERF, EXP, GAUS, NONE]
- Description:
Expert option. QMSCREEN can be used to choose the functional form of the charge-charge interaction kernel between MM atoms and the QM density. The screening types available are ERF (error function), EXP (exponential), GAUS (Gaussian), or NONE. The default is GAUS.
QMSCREENFACTOR- Type:
Float
- Default value:
0.2
- Description:
Expert option. Sets the QM/MM interaction kernel screening length. Recommended is to use the default value 0.2 with the GAUS QM/MM screening function.
QTAIM- Type:
Block
- Description:
This block is used to request a topological analysis of the gradient field of the electron density, also known as the Bader’s analysis. If this block is specified without any sub-key, only local properties are calculated.
AnalysisLevel- Type:
Multiple Choice
- Default value:
Normal
- Options:
[Normal, Extended, Full]
- Description:
Set the level of the QTAIM analysis: Normal - topology analysis and properties at the density critical points, Extended - same as Normal plus condensed atomic descriptors, Full - same as Extended plus non-local descriptors.
AtomsToDo- Type:
Integer List
- GUI name:
Include atoms
- Description:
List of atoms for which condensed descriptors are to be calculated. By default all atoms are included.
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Perform QTAIM analysis
- Description:
Calculate QTAIM (also known as Bader) properties.
Energy- Type:
Bool
- Default value:
No
- GUI name:
Atomic energies
- Description:
Calculate atomic energies. Requires an all-electron calculation (no frozen core), triggers the TotalEnergy and increases the [AnalysisLevel] to at least Extended.
Source- Type:
Bool
- Default value:
No
- GUI name:
Source Function
- Description:
Calculate the Source Function at BCPs and RCPs.
Spacing- Type:
Float
- Default value:
0.5
- Unit:
Bohr
- Description:
Specifies spacing of the initial Cartesian grid when searching for critical points. It may be useful to specify a smaller value than the default if some critical points are missed. This will result in a more accurate but slower calculation.
QTens- Type:
Bool
- Default value:
No
- Description:
Calculate the the Nuclear Electric Quadrupole Hyperfine interaction (Q-tensor, NQCC, NQI), related to the Electric Field Gradient (EFG).
RadialCoreGrid- Type:
Block
- Description:
For each atom the charge densities and the coulomb potentials of frozen core and valence electrons are computed in a radial grid. The radial grid consists of a sequence of r-values, defined by a smallest value, a constant multiplication factor to obtain each successive r-value, and the total number of points. Equivalently it can be characterized by the smallest r-value, the largest r-value, and the number of points; from these data the program computes then the constant multiplication factor.
NRad- Type:
Integer
- Default value:
5000
- Description:
The number of radial grid points
RMax- Type:
Float
- Default value:
100.0
- Unit:
Angstrom
- Description:
The largest distance in the radial grid
RMin- Type:
Float
- Default value:
1e-06
- Unit:
Angstrom
- Description:
The shortest distance used in the radial grid
Relativity- Type:
Block
- Description:
Options for relativistic effects.
Formalism- Type:
Multiple Choice
- Default value:
ZORA
- Options:
[Pauli, ZORA, X2C, RA-X2C]
- Description:
Note that if Level is None, no relativistic effects are taken into account, irrespective of the chosen formalism. Pauli stands for the Pauli Hamiltonian. ZORA means the Zero Order Regular Approximated Hamiltonian, recommended. X2C and RA-X2C both stand for an exact transformation of the 4-component Dirac equation to 2-components. X2C is the modified Dirac equation by Dyall. RA-X2C is the regular approach to the modified Dirac equation.
Level- Type:
Multiple Choice
- Default value:
Scalar
- Options:
[None, Scalar, Spin-Orbit]
- GUI name:
Relativity
- Description:
None: No relativistic effects. Scalar: Scalar relativistic. This option comes at very little cost. Spin-Orbit: Spin-orbit coupled. This is the best level of theory, but it is (4-8 times) more expensive than a normal calculation. Spin-orbit effects are generally quite small, unless there are very heavy atoms in your system, especially with p valence electrons (like Pb). See also the SpinOrbitMagnetization subkey.
Potential- Type:
Multiple Choice
- Default value:
MAPA
- Options:
[MAPA, SAPA]
- Description:
Starting from ADF2017 instead of SAPA (the Sum of neutral Atomic potential Approximation) MAPA is used by default for ZORA. The MAPA (the Minimum of neutral Atomic potential Approximation) at a point is the minimum of the neutral Atomic potentials at that point. Advantage of MAPA over SAPA is that the gauge dependence of ZORA is reduced. The ZORA gauge dependency is small for almost all properties, except for the electron density very close to a heavy nucleus. The electron density very close to a heavy nucleus can be used for the interpretation of isomer shifts in Mossbauer spectroscopy.
SpinOrbitMagnetization- Type:
Multiple Choice
- Default value:
CollinearZ
- Options:
[NonCollinear, Collinear, CollinearX, CollinearY, CollinearZ]
- Description:
Relevant only for spin-orbit coupling and if unrestricted key has been activated. Most XC functionals have as one ingredient the spin polarization in case of unrestricted calculations. Normally the direction of the spin quantization axis is arbitrary and conveniently chosen to be the z-axis. However, in a spin-orbit calculation the direction matters, and it is arbitrary to put the z-component of the magnetization vector into the XC functional. There is also the exotic option to choose the quantization axis along the x or y axis. It is also possible to plug the size of the magnetization vector into the XC functional. This is called the non-collinear approach. - NonCollinear: the non-collinear method. - CollinearXYZ: use the x, y, or z component as spin polarization for the XC functional. - Collinear: the same as CollinearZ.
RemoveAllFragVirtuals- Type:
Bool
- Default value:
No
- Description:
Remove all virtual fragment orbitals.
RemoveFragOrbitals- Type:
Non-standard block
- Description:
Block key to remove selected virtual fragment orbitals.
RemoveOtherFragVirtuals- Type:
Bool
- Default value:
No
- Description:
Remove all virtual fragment orbitals, except on first fragment.
Response- Type:
Block
- Description:
The calculation of frequency-dependent (hyper)polarizabilities and related properties (Raman, ORD)
ALLCOMPONENTS- Type:
Bool
- Description:
ALLHYPER- Type:
Bool
- Description:
ALPHAINANG- Type:
Bool
- Description:
ANALYTIC- Type:
Bool
- Description:
AllCycles- Type:
Bool
- Default value:
No
- Description:
Convergence printout
AllTensor- Type:
Bool
- Default value:
No
- Description:
Higher dispersion coefficients are also calculated
C8- Type:
Bool
- Description:
CUTTAILS- Type:
Bool
- Description:
DYNAHYP- Type:
Bool
- Description:
Dipole- Type:
Bool
- Description:
DmpDII- Type:
Float
- Default value:
0.8
- Description:
DmpRsp- Type:
Float
- Default value:
0.9
- Description:
ERABSX- Type:
Float
- Default value:
1e-06
- Description:
ERRALF- Type:
Float
- Default value:
1e-05
- Description:
ERRTMX- Type:
Float
- Default value:
1e-06
- Description:
EpsRho- Type:
Float
- Description:
Rho threshold
FXCALPHA- Type:
Float
- Description:
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:
NUMERIC- Type:
Bool
- Description:
OPTICALROTATION- Type:
Bool
- Description:
Octupole- Type:
Bool
- Description:
Quadrupole- Type:
Bool
- Description:
Raman- Type:
Bool
- Description:
STARTREALGR- Type:
Bool
- Description:
SYMRUN- Type:
Bool
- Description:
Temperature- Type:
Float
- Default value:
300.0
- Unit:
Kelvin
- Description:
Wavelength of incoming light is equal to the wavelength at which the calculation is performed and temperature is equal to room temperature (300K) Total Raman band is default, not the Q-branch of diatomic. (Relevant for Raman scattering cross section)
VANDERWAALS- Type:
Integer
- Description:
VERDET- Type:
Float
- Default value:
0.01
- Description:
For numerical differentiation d alfa(omega) /d omega, needed for Verdet constant, the default frequencies are omega + dverdt and omega - dverdt
ResponseFormalism- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, Response, AOResponse]
- Description:
Set to RESPONSE or AORESPONSE.
Restart- Type:
Block
- Description:
Options for restarts
NoOrb- Type:
Bool
- Default value:
No
- GUI name:
Ignore orbitals
- Description:
Do not use orbitals from the restart file
NoSCF- Type:
Bool
- Default value:
No
- GUI name:
Ignore SCF fit coefficients
- Description:
Do not use any fit coefficients from the restart file as a first approximation to the (fitted) SCF density for the new calculation. Instead, the sum-of-fragments density will be used, as in a non-restart run. Note, typically noSCF should be used in combination with noORB.
NoSmear- Type:
Bool
- Default value:
No
- GUI name:
Ignore smearing
- Description:
Do not use any electron smearing data from the restart file.
SpinFlip- Type:
Integer List
- GUI name:
Spin flip on restart for
- Description:
Select the atoms for which the spin is to be flipped upon restart.
RESTOCC- Type:
Bool
- Default value:
No
- Description:
RIHartreeFock- Type:
Block
- Description:
DependencyCoreRange- Type:
Float
- Description:
Basis functions may be given a core character based on the range. For now only active in Band and only if present in the input
DependencyThreshold- Type:
Float
- Default value:
0.001
- Description:
To improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Hartree-Fock exchange matrix. If you obtain unphysically large bond energy in an Hybrid calculation, or an unphysically low correlation energy in an RPA, MP2, or double hybrid calculation, you might try setting the DependencyThreshold to a larger value (e.g. 3.0E-3) Note, that in GW calculations and GW-BSE calculations the default for this key is 5.0e-3.
ExplicitThresholds- Type:
Block
- Description:
Override the thresholds as implied by the ThresholdQuality.
Basis- Type:
Float
- Description:
Threshold for the basis functions.
Fit- Type:
Float
- Description:
Threshold for the fit functions.
Potential- Type:
Float
- Description:
Threshold for the potential of the functions.
FitGenerationDetails- Type:
Block
- Description:
Technical details about how the RI Hartree-Fock fit functions are generated.
BoostL- Type:
Bool
- Default value:
No
- Description:
Add extra max(l)+1 diffuse function When l denotes the highest angular momentum present in the primary basis, FromBasisProducts will generate auxiliary fit functions with up to 2l angular momentum. When this key is set to true, the maximum angular momentum in the auxiliary fit set becomes 2l+2. Typically, this option is not needed and when precision issues arise, it is rather advised to adjust the OneCenterDependencyThreshold key to a smaller value.
LapackWorkAround- Type:
Bool
- Default value:
No
- Description:
GetFitFunctionsForAtomType diagonalization done with Lapack instead of Scalapack
Method- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, FromBasisProducts]
- Description:
The way in which fit functions are generated. The main distinction is whether it depends on the basis functions used. When FromBasisProducts is used, the auxiliary basis is generated directly from the products of primary basis functions. This has the advantage that the auxiliary fit adapts automatically to the basis set size. Especially for basis sets of QZ quality or larger, this is often necessary to obtain highly precise correlation energies using RPA or double hybrids FromBasisProducts option is also useful for GW or BSE calculations with basis sets of QZ quality or larger.
OneCenterDependencyThreshold- Type:
Float
- Default value:
1e-08
- Description:
This key is only active when FromBasisProducts is chosen as method to generate the auxiliary basis. This threshold controls the size, and at the samw time, the precision of the auxiliary basis set. A smaller number leads to a larger auxiliary fit set. The default value of 1e-8 is typically sufficient to converge correlation energies and QP energies to a very high precision. It corresponds to an auxiliary basis which is typically 8-9 times larger than the primary basis.
UseBandRadialGrid- Type:
Bool
- Default value:
Yes
- Description:
Only applies to band. The band logarithmic grid ranges (by default) from 1e-6 to 100 with 3000 points. Otherwise 300 points will be used. For 0-periodicity (molecules) it is advisable to set this key to false since lots of memory is needed to evaluate all necessary integrals.
FitSetQuality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent, FromBasisProducts]
- Description:
The quality of auxiliary fit set employed in the RI scheme. If ‘Auto’, the value of the RIHartreeFock Quality option will be used. Normal quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a VeryGood fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation.
IntegrationQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Quality of the numerical integration for evaluating the integrals between basis functions and fit functions. If IntegrationQuality is not defined in input, the value defined in RIHartreeFock%Quality will be used.
Quality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Numerical accuracy of the RI procedure. If ‘Auto’, the quality specified in the ‘NumericalQuality’ will be used.
QualityPerRegion- Type:
Block
- Recurring:
True
- Description:
Sets the fit-set quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
This region’s quality of the auxiliary fit set employed in the RI scheme.
Region- Type:
String
- Description:
The identifier of the region for which to set the quality.
ResponseQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Numerical accuracy of the RI procedure for the Response module.
ThresholdQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Linear scaling thresholds (also used for determining at what range the multiple approximation is used). To disable all linear scaling thresholds set this to Excellent.
UseMe- Type:
Bool
- Default value:
Yes
- Description:
Set to False if you want to use the old RI scheme (ADF only)
RISM- Type:
Non-standard block
- Description:
3D-RISM-related input keys.
Save- Type:
String
- Recurring:
True
- Description:
A sequence of file names separated by blanks or commas. Possible file names are TAPE10, TAPE13, TAPE14.
scaledkinfunctionals- Type:
Bool
- Default value:
No
- Description:
FDE option.
SCF- Type:
Block
- Description:
Control aspects of the Self Consistent Field procedure
AccelerationMethod- Type:
Multiple Choice
- Default value:
ADIIS
- Options:
[ADIIS, fDIIS, LISTb, LISTf, LISTi, MESA, SDIIS]
- Description:
SCF acceleration method. The default method is ADIIS, which is actually a mix of A-DIIS and SDIIS: A-DIIS is used at the start of the SCF and SDIIS is used closer to convergence, with a smooth switching function. The other methods are from the LIST family developed by Alex Wang and co-workers. They may perform better than the default in some situations. Setting AccelerationMethod to SDIIS effectively disables A-DIIS and is equivalent to the legacy mixing+DIIS method.
Converge- Type:
Float List
- Default value:
[1e-06, 0.001]
- Description:
The criterion to stop the SCF updates. The tested error is the commutator of the Fock matrix and the P-matrix (=density matrix in the representation of the basis functions) from which the F-matrix was obtained. This commutator is zero when absolute self-consistency is reached. Convergence is considered reached when the maximum element falls below SCFcnv and the norm of the matrix below 10*SCFcnv. The default is fairly strict. A second criterion which plays a role when the SCF procedure has difficulty converging. When in any SCF procedure the currently applicable criterion does not seem to be achievable, the program stops the SCF. When the secondary criterion (sconv2) has been met, only a warning is issued and the program continues normally.
DIIS- Type:
Block
- Description:
The maximum number of SCF cycles allowed.
BFac- Type:
Float
- Default value:
0.0
- GUI name:
Bias DIIS towards latest vector with
- Description:
By default, the latest vector is not favored in the DIIS algorithm (value 0.0). A sensible value would be 0.2.
CX- Type:
Float
- Default value:
5.0
- GUI name:
Reduce DIIS space when coefs >
- Description:
The DIIS space is reduced when very large DIIS coefficients appear. The value is the threshold.
CXX- Type:
Float
- Default value:
25.0
- GUI name:
No DIIS (but damping) when coefs >
- Description:
When very large DIIS coefficients appear, switch to traditional damping. The value is the threshold.
Cyc- Type:
Integer
- Default value:
5
- GUI name:
Start DIIS anyway at cycle
- Description:
When A-DIIS is disabled, the Pulay DIIS will start at this iteration irrespective of the DIIS OK value.
N- Type:
Integer
- Default value:
10
- GUI name:
Size of DIIS space
- Description:
The number of expansion vectors used for accelerating the SCF. The number of previous cycles taken into the linear combination is then n-1 (the new computed potential is also involved in the linear combination)
Ok- Type:
Float
- Default value:
0.5
- GUI name:
Start DIIS when max [F,P] <
- Description:
The Pulay DIIS starting criterion, when A-DIIS is disabled,
Iterations- Type:
Integer
- Default value:
300
- GUI name:
Maximum number of SCF cycles
- Description:
The maximum number of SCF cycles allowed.
LShift- Type:
Float
- Default value:
0.0
- Unit:
Hartree
- GUI name:
Level shift
- Description:
The level shifting parameter. The diagonal elements of the Fock matrix, in the representation of the orbitals of the previous iteration, are raised by vshift hartree energy units for the virtual orbitals. This may help to solve convergence problems when during the SCF iterations charge is sloshing back and forth between different orbitals that are close in energy and all located around the Fermi level. Level shifting is not supported in the case of Spin-Orbit coupling. At the moment properties that use virtuals, like excitation energies, response properties, NMR calculations, will give incorrect results if level shifting is applied.
LShift_cyc- Type:
Integer
- Default value:
1
- Description:
Specifies that level shifting is not turned on before the given SCF cycle number (for the start-up geometry).
LShift_err- Type:
Float
- Default value:
0.0
- Description:
Specifies that level shifting will be turned off by the program as soon as the SCF error drops below a threshold.
MESA- Type:
String
- Description:
Mixing- Type:
Float
- Default value:
0.2
- GUI name:
Mixing (% new vector included)
- Description:
When none of the SCF acceleration methods is active, the next Fock matrix is determined F = mixing * F_n + (1-mixing)F_(n-1).
Mixing1- Type:
Float
- Default value:
0.2
- GUI name:
Mixing 1st SCF cycle
- Description:
The mixing parameter at the 1st SCF cycle.
OldSCF- Type:
Bool
- Default value:
No
- Description:
Disable the default SCF algorithm and use the old SCF algorithm. The default SCF improves performance for big systems on big machines (when your calculation uses many tasks). It is also recommended for machines with slow disk I/O as it writes less data to disk. The default convergence method supported is A-DIIS, but LISTi is also supported.
ROSCF- Type:
Block
- Description:
Settings for the ROSCF method.
Alpha- Type:
Float List
- Default value:
[0.5, 0.5, 0.5]
- Description:
Coefficients to build the alpha-spin orbital contribution to the diagonal closed-, open-, and virtual-shell blocks of the Fock matrix. The beta-spin orbital contributions are 1.0 minus the alpha ones.
SCRF- Type:
Non-standard block
- Description:
SCRF is no longer supported. Use AMS2023 or earlier.
SelectExcitation- Type:
Block
- Description:
DipStrength- Type:
Float
- Description:
GRIMMEAEX- Type:
Float
- Description:
GRIMMEALPHA- Type:
Float
- Description:
GRIMMEBETA- Type:
Float
- Description:
GRIMMEDEMAX- Type:
Float
- Description:
GRIMMEPERTC- Type:
Bool
- Description:
GRIMMETPMIN- Type:
Float
- Description:
HighExcit- Type:
Float
- Description:
NOGRIMMEPERTC- Type:
Bool
- Description:
NOverlap- Type:
Integer
- Default value:
0
- Description:
OscStrength- Type:
Float
- Description:
Use only pairs of an occupied and virtual orbital as guess vectors, for which the oscillator strength of the single-orbital transition is larger than this value
SetLargeEnergy- Type:
Float
- Default value:
1000000.0
- Unit:
Hartree
- Description:
The orbital energies of the uninteresting occupied orbitals are changed to -epsbig Hartree, and the orbital energies of the uninteresting virtual orbitals are changed to epsbig Hartree
SetOccEnergy- Type:
Float
- Description:
All occupied orbitals that have to be used will change their orbital energy to this value. In practice only useful if one has selected one occupied orbital energy, and one want to change this to another value. Default: the orbital energies of the occupied orbitals that are used are not changed.
UseOccRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only occupied orbitals which have orbital energies between the two numbers.
UseOccVirtNumbers- Type:
Integer List
- Description:
Use only pairs of an occupied and virtual orbital as guess vectors, for which in the sorted list of the orbital energy differences, the number of the single-orbital transition is between the two numbers.
UseOccVirtRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only pairs of an occupied and virtual orbital, for which the orbital energy difference is between the two numbers
UseOccupied- Type:
Non-standard block
- Description:
Use only the occupied orbitals which are specified
UseScaledZORA- Type:
Bool
- Default value:
No
- Description:
Use everywhere the scaled ZORA orbital energies instead of the ZORA orbital energies in the TDDFT equations. This can improve deep core excitation energies. Only valid if ZORA is used.
UseVirtRange- Type:
Float List
- Unit:
Hartree
- Description:
Use only virtual orbitals which have orbital energies between the two numbers
UseVirtual- Type:
Non-standard block
- Description:
Use only the virtual orbitals which are specified
SFTDDFT- Type:
Bool
- Default value:
No
- GUI name:
Spin-flip excitations
- Description:
Calculate spin-flip excitation energies (requires TDA and FORCEALDA keys).
SharcOverlap- Type:
Bool
- Default value:
No
- Description:
Skip- Type:
String
- Recurring:
True
- Description:
Expert key. To restrict which parts of the program are actually executed.
SlaterDeterminants- Type:
Non-standard block
- Description:
The calculation of the one-determinant states based on the AOC reference state is controlled with this key.
Solvation- Type:
Block
- Description:
ARO- Type:
Float
- Description:
Acid- Type:
Float
- Description:
Ass- Type:
Bool
- Description:
Base- Type:
Float
- Description:
BornC- Type:
Float
- Description:
Coulomb constant for Born
C-Mat- Type:
String
- Description:
COSKFAtoms- Type:
Integer List
- Recurring:
True
- Description:
This subkey COSKFATOMS specifies for which nuclei the segments in the COSMO section of the COSKF file should be used. Default all nuclei should be used, i.e. as for omitting the subkey COSKFATOMS. The numbers refer to the input ordering in the ADF calculation.
Charged- Type:
String
- Description:
Chgal- Type:
Float
- Description:
CsmRsp- Type:
Bool
- Description:
Cust- Type:
String
- Description:
Debug- Type:
String
- Description:
Disc- Type:
String
- Description:
Div- Type:
String
- Description:
EPS- Type:
Float
- Description:
ForceCosmo- Type:
String
- Description:
HALO- Type:
Float
- Description:
Lpr- Type:
Bool
- Description:
NoAss- Type:
Bool
- Description:
NoCsmRsp- Type:
Bool
- Description:
NoLpr- Type:
Bool
- Description:
NoPVec- Type:
Bool
- Description:
PVec- Type:
Bool
- Description:
PrintSM12- Type:
Bool
- Description:
RADII- Type:
Non-standard block
- Description:
RadSolv- Type:
Float
- Description:
Ref- Type:
Float
- Description:
SCF- Type:
String
- Description:
Solv- Type:
String
- Description:
Solvent details
Surf- Type:
Multiple Choice
- Default value:
delley
- Options:
[wsurf, asurf, esurf, klamt, delley, wsurf nokeep, asurf nokeep, esurf nokeep, klamt nokeep, delley nokeep]
- Description:
Defines the type of cavity to be used.
Tens- Type:
Float
- Description:
SOMCD- Type:
Bool
- Default value:
No
- Description:
MCD option. Required for a calculation of MCD temperature-dependent C terms. The calculation must be an unrestricted and scalar relativistic ZORA.
SOPert- Type:
Block
- Description:
Key for perturbative inclusion of spin-orbit coupling.
EShift- Type:
Float
- Default value:
0.2
- Description:
The actually calculated eigenvalues are calculated up to the maximum singlet-singlet or singlet-triplet scalar relativistic excitation energy plus eshift (in Hartree).
GSCorr- Type:
Bool
- Default value:
Yes
- GUI name:
Include GS
- Description:
The singlet ground state is included, which means that spin-orbit coupling can also have some effect on energy of the ground state. The spin-orbit matrix in this case is on basis of the ground state and the singlet and triplet excited states.
NCalc- Type:
Integer
- Description:
Number of spin-orbit coupled excitation energies to be calculated. Default (and maximum) value: 4 times the number of scalar relativistic singlet-singlet excitations.
sozero- Type:
Bool
- Default value:
No
- Description:
Debug option to set spin-orbit matrix to zero.
SpinOrbitMagnetization- Type:
Block
- Description:
Starting artificial spin-orbit magnetization at first SCF cycle
PerRegion- Type:
Block
- Recurring:
True
- Description:
Defines the starting spin-polarization direction for all atoms in a region. Note that if this keyword is used multiple times, the chosen regions may not overlap.
Direction- Type:
Float List
- Default value:
[0.0, 0.0, 1.0]
- Description:
The starting spin-polarization direction for a region.
Region- Type:
String
- Description:
The identifier of the region for which to define the starting spin-polarization direction.
Strength- Type:
Float
- Default value:
0.2
- Unit:
Hartree
- Description:
Strength of artificial spin-polarization in this region
Strength- Type:
Float
- Default value:
0.2
- Unit:
Hartree
- Description:
Strength of artificial spin-polarization
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 EXCITATIONS block key)
TDDFTSO- Type:
Bool
- Default value:
No
- Description:
TIDegeneracyThreshold- Type:
Float
- Default value:
0.1
- Unit:
eV
- Description:
If the orbital energy of the fragment MO is within this threshold with fragment HOMO or LUMO energy, then this fragment MO is included in the calculation of the transfer integrals. Relevant in case there is (near) degeneracy.
Title- Type:
String
- Default value:
*** (NO TITLE) ***
- Description:
Title of the calculation.
TotalEnergy- Type:
Bool
- Default value:
No
- GUI name:
Print: Total Energy
- Description:
Calculate the total energy. Normally only the bonding energy with respect to the fragments is calculated. The total energy will be less accurate then the bonding energy (about two decimal places), and is not compatible with some options. In most cases the total energy will not be needed.
TransferIntegrals- Type:
Bool
- Default value:
No
- GUI name:
: Charge transfer integrals (for transport properties)
- Description:
Calculate the charge transfer integrals, spatial overlap integrals and site energies. Charge transfer integrals can be used in models that calculate transport properties.
Unrestricted- Type:
Bool
- Default value:
No
- Description:
By default, a spin-restricted calculation is performed where the spin alpha and spin beta orbitals are spatially the same.
UnrestrictedFragments- Type:
Bool
- Default value:
No
- Description:
Use fragments calculated a spin-unrestricted calculation: the spin alpha and spin beta orbitals may be spatially different. The total spin polarization of your fragments must match the spin polarization of your final molecule.
UseSPCode- Type:
Bool
- Default value:
No
- Description:
Use Patchkovskii routines for PBE
VectorLength- Type:
Integer
- GUI name:
Vectorlength (blocksize)
- Description:
Specify a different batch size for the integration points here (default: 128 on most machines and 2047 on vector machines).
VSCRF- Type:
Non-standard block
- Description:
VSCRF is no longer supported. Use AMS2023 or earlier.
XC- Type:
Block
- Description:
Definition of the XC.
Dispersion- Type:
String
- Description:
Dispersion corrections.
DoubleHybrid- Type:
String
- Description:
Specifies the double hybrid functional that should be used during the SCF.
EmpiricalScaling- Type:
Multiple Choice
- Default value:
None
- Options:
[None, SOS, SCS, SCSMI]
- Description:
Calculate the (SOS/SCS/SCSMI)-MP2 correlation energy.
GCPparameters- Type:
String
- Description:
Applying parameters for the geometrical counter poise correction.
GGA- Type:
String
- Description:
Specifies the GGA part of the XC Functional
HartreeFock- Type:
Bool
- Default value:
No
- Description:
Use the Hartree-Fock exchange should be used during the SCF.
Hybrid- Type:
String
- Description:
Specifies the hybrid functional that should be used during the SCF.
LDA- Type:
String
- Description:
Defines the LDA part of the XC functional
LibXC- Type:
String
- Description:
Use the LibXC library with the specified functional.
MP2- Type:
Bool
- Default value:
No
- Description:
Calculate the MP2 correlation energy after the HF SCF is completed.
MetaGGA- Type:
String
- Description:
Specifies that a meta-GGA should be used during the SCF
MetaHybrid- Type:
String
- Description:
Specifies the meta-hybrid functional that should be used during the SCF.
Model- Type:
String
- Description:
Model potential to be used
NoLibXC- Type:
Bool
- Default value:
No
- Description:
Prevent the usage of the LibXC library
OEP- Type:
String
- Description:
Defines the optimized effective potential expanded into a set of the fit functions
RPA- Type:
Multiple Choice
- Default value:
None
- Options:
[None, Direct, Sigma, SOSEX, SOSSX]
- Description:
Specifies that RPA is used an possibly also a post-RPA method. By default, RPA is not used.
RangeSep- Type:
String
- Description:
Range separated hybrids parameters
XCFun- Type:
Bool
- Default value:
No
- Description:
Use the XCFun library
gCP- Type:
String
- Description:
Use the geometrical counter poise correction.
XES- Type:
Block
- Description:
X-ray emission spectroscopy
AllXESMoments- Type:
Bool
- Default value:
No
- GUI name:
Print: All XES Moments
- Description:
Print out all the individual transition moments used within the calculation of the total oscillator strength
AllXESQuadrupole- Type:
Bool
- Default value:
No
- GUI name:
: All XES Quadrupole
- Description:
Print out the individual oscillator strength components to the total oscillator strength
CoreHole- Type:
String
- GUI name:
Acceptor orbital
- Description:
selection of the acceptor orbital for the calculation of the emission oscillator strengths. For example ‘CoreHole A1 2’ calculates oscillator strengths to the orbital 2 in irrep A1. In AMSinput you may also use the notation 2A1 (so first the orbital number, next the symmetry)
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Calculate XES
- Description:
Calculate the X-ray emission energies to a core orbital. By default it calculates the emission to the first orbital in the first symmetry.
ZExact- Type:
Bool
- Default value:
No
- Description:
Expert option in TDDFT excitations.
ZFS- Type:
String
- Description:
Calculate the zero-field splitting (ZFS) of an open shell ground state. An unrestricted calculation is required and a spin larger than 1/2, and no no spatial degeneracy. Scalar relativistic ZORA is required.
ZlmFit- Type:
Block
- Description:
Options for the density fitting scheme ‘ZlmFit’.
AllowBoost- Type:
Bool
- Default value:
Yes
- Description:
Allow automatic atom-dependent tuning of maximum l of spherical harmonics expansion. Whether or not this boost is needed for a given atom is based on an heuristic estimate of how complex the density around that atom is.
DensityThreshold- Type:
Float
- Default value:
1e-07
- Description:
Threshold below which the electron density is considered to be negligible.
GridAngOrder- Type:
Integer
- Default value:
21
- Description:
GridRadialFactor- Type:
Float
- Default value:
1.0
- Description:
PartitionFunThreshold- Type:
Float
- Default value:
0.0
- Description:
PotentialThreshold- Type:
Float
- Default value:
1e-07
- Description:
Pruning- Type:
Bool
- Default value:
Yes
- Description:
Quality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Quality of the density-fitting approximation. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
QualityPerRegion- Type:
Block
- Recurring:
True
- Description:
Sets the ZlmFit quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality- Type:
Multiple Choice
- Options:
[Basic, Normal, Good, VeryGood, Excellent]
- Description:
The region’s quality of the ZlmFit.
Region- Type:
String
- Description:
The identifier of the region for which to set the quality.
lExpansion- Type:
Integer
- Default value:
4
- Description:
lMargin- Type:
Integer
- Default value:
4
- Description:
adfnbo¶
ADFFile- Type:
String
- Default value:
TAPE21
- Description:
Path to TAPE21 file from which adfnbo reads data and to which adfnbo possibly writes data
Choose- Type:
Non-standard block
- Description:
Copy- Type:
Bool
- Default value:
No
- Description:
Fock- Type:
Bool
- Default value:
No
- Description:
NBOKeyList- Type:
String
- Default value:
BNDIDX NBONLMO=W AONBO=W AONLMO=W NLMOMO=W STERIC DIST
- Description:
$NBO keylist
Read- Type:
Bool
- Default value:
No
- Description:
Spherical- Type:
Bool
- Default value:
No
- Description:
TAPE15File- Type:
String
- Default value:
TAPE15
- Description:
Path to the TAPE15 file from which adfnbo reads data
TestJob- Type:
Bool
- Default value:
No
- Description:
include extra options in FILE47, such as NRT (natural resonance theory) which is expensive for large molecules
Write- Type:
Bool
- Default value:
No
- Description:
cpl¶
ADFFile- Type:
String
- Default value:
TAPE21
- Description:
Path to TAPE21 file from which cpl reads data and to which cpl writes data
CALCV2007- Type:
Bool
- Default value:
No
- Description:
compatibility with older versions of CPL that did not use the SAPA approximation but always calculated the potential during the CPL run, which is inconsistent with SAPA settings in ADF
Fractional- Type:
Bool
- Default value:
No
- Description:
Allow Fractional occupations
GGA- Type:
Bool
- Default value:
No
- Description:
Use first-order GGA potential instead of the first-order VWN potential
Hyperfine- Type:
Block
- Description:
control the computation of the NSSCCs
ADFGUI- Type:
Bool
- Description:
Atoms- Type:
Integer List
- Recurring:
True
- Description:
Enabled- Type:
Bool
- Default value:
No
- Description:
FC- Type:
Bool
- Default value:
No
- Description:
NOFC- Type:
Bool
- Default value:
No
- Description:
NOPSOSO- Type:
Bool
- Default value:
No
- Description:
NOSD- Type:
Bool
- Default value:
No
- Description:
Nuclei- Type:
Integer List
- Recurring:
True
- Description:
PSOSO- Type:
Bool
- Default value:
No
- Description:
SCF- Type:
Block
- Description:
Converge- Type:
Float
- Default value:
0.0001
- Description:
maximum number of iterations
Iterations- Type:
Integer
- Default value:
25
- Description:
maximum number of iterations
NOCYC- Type:
Bool
- Default value:
No
- Description:
SD- Type:
Bool
- Default value:
No
- Description:
NMRCoupling- Type:
Block
- Description:
control the computation of the NSSCCs
ADFGUI- Type:
Bool
- Description:
ALDA- Type:
Bool
- Default value:
No
- Description:
AtomPert- Type:
Integer List
- Recurring:
True
- Description:
AtomResp- Type:
Integer List
- Recurring:
True
- Description:
Contributions- Type:
String
- Description:
Analyze orbital contributions
DSO- Type:
Bool
- Default value:
No
- Description:
FC- Type:
Bool
- Default value:
No
- Description:
Gamma- Type:
String
- Recurring:
True
- Description:
NOFC- Type:
Bool
- Default value:
No
- Description:
NOSD- Type:
Bool
- Default value:
No
- Description:
Nuclei- Type:
Integer List
- Recurring:
True
- Description:
PSO- Type:
Bool
- Default value:
No
- Description:
PertAllAtomsOfType- Type:
String
- Description:
Space separated list of type of perturbing nuclei (like H, C, P) for which the NMR spin-spin coupling should be calculated.
RespAllAtomsOfType- Type:
String
- Description:
Space separated list of type of responding nuclei (like H, C, P) for which the NMR spin-spin coupling should be calculated.
SCF- Type:
Block
- Description:
Converge- Type:
Float
- Default value:
0.0001
- Description:
maximum number of iterations
Iterations- Type:
Integer
- Default value:
25
- Description:
maximum number of iterations
NOCYC- Type:
Bool
- Default value:
No
- Description:
SD- Type:
Bool
- Default value:
No
- Description:
XAlpha- Type:
Bool
- Default value:
No
- Description:
Save- Type:
String
- Recurring:
True
- Description:
TAPE10File- Type:
String
- Default value:
TAPE10
- Description:
Path to the TAPE10 file from which cpl reads data
densf¶
ADFFile- Type:
String
- Default value:
TAPE21
- Description:
Path to the TAPE21 file from which densf reads the input data
AOResponse- Type:
String
- Description:
Convert- Type:
Bool
- Default value:
No
- Description:
COSMO- Type:
Bool
- Default value:
No
- Description:
CubInput- Type:
String
- Description:
If the CubInput keyword is present then the grid as specified in the file is used to calculate all requested quantities. Any volume data found in the cube file is also saved in the output file. NOTE: CUBINPUT option cannot be used with a pre-existing TAPE41 file because they both specify the grid, which may lead to a conflict.
CubOutput- Type:
String
- Description:
Presence of the CubOutput keyword tells densf to save all computed quantities as cube files using file as filename prefix. The prefix can also contain a complete path including directories. For example, specifying the following in the densf input
DenGrad- Type:
String
- Recurring:
True
- Description:
DenHess- Type:
String
- Recurring:
True
- Description:
Density- Type:
String
- Recurring:
True
- Description:
DualDescriptor- Type:
Bool
- Default value:
No
- Description:
Extend- Type:
Float
- Description:
Extend grid?
FOD- Type:
Bool
- Default value:
No
- Description:
GenFit- Type:
Non-standard block
- Description:
Grid- Type:
Non-standard block
- Description:
IrrepDensity- Type:
Non-standard block
- Description:
Select particular symmetry to compute the electron density for.
KinDens- Type:
String
- Recurring:
True
- Description:
Laplacian- Type:
String
- Recurring:
True
- Description:
Line- Type:
Non-standard block
- Description:
NCI- Type:
String
- Description:
NEBImage- Type:
Integer
- Description:
NOCV- Type:
Non-standard block
- Description:
Orbitals- Type:
Non-standard block
- Recurring:
True
- Description:
OutputFile- Type:
String
- Default value:
TAPE41
- Description:
Path to the (possibly existing) TAPE41 file. If the file exists, densf will read grid specifications from it ignoring GRID keyword in the input. Computed quantities are saved in the file overwriting existing data with the same name, if any
POLTDDFT- Type:
Integer
- Default value:
0
- Description:
Frequency point for transition density
Potential- Type:
String
- Recurring:
True
- Description:
QP- Type:
Bool
- Default value:
No
- Description:
Ridge- Type:
Bool
- Default value:
No
- Description:
RISM- Type:
Bool
- Default value:
No
- Description:
SEDD- Type:
Bool
- Default value:
No
- Description:
Spinor- Type:
Non-standard block
- Description:
StericInteraction- Type:
Non-standard block
- Description:
TAPE16File- Type:
String
- Default value:
TAPE16
- Description:
Path to the TAPE16 file from which densf reads the input data
TransitionDensity- Type:
Non-standard block
- Description:
Select particular excitations to calculate the transition density for. Format: SS|ST SymLabel Index
Units- Type:
Block
- Description:
Definitions of the units.
length- Type:
Multiple Choice
- Default value:
angstrom
- Options:
[bohr, angstrom]
- Description:
Units of length
VTKFile- Type:
String
- Description:
Specifies path to a file in the format readable by VTK directly. This option exists primarily for better integration with AMS-GUI and the user should not specify it.
green¶
DOS- Type:
String
- Description:
Enables the calculation of the density of states. The string specifies the TAPE21 file containing the result of an ADF calculation of the extended molecule (performed with SYMMETRY NOSYM)
Eps- Type:
String
- Description:
mineps maxeps numeps: The energy range for which either the self-energy matrices or the DOS and transmission have to be calculated. The range consists of numeps (<=1) points running from mineps to maxeps inclusive.
ETA- Type:
Float
- Default value:
1e-06
- Unit:
Hartree
- Description:
The imaginary energy, or the distance from the real axis, in the calculation of the Green’s function. The value needs to be a small positive number to prevent singularities in the calculation.
FermiLevel- Type:
String
- Description:
Left- Type:
Block
- Description:
Specify the left self-energies used in a calculation of the DOS and transmission. If a filename is specified in the header, the self-energy matrices are read from that file.
ETA- Type:
Float
- Default value:
0.001
- Unit:
Hartree
- Description:
Magnitude of the coupling
Fragment- Type:
String
- Description:
NoSave- Type:
String
- Description:
Right- Type:
Block
- Description:
Specify the right self-energies used in a calculation of the DOS and transmission. If a filename is specified in the header, the self-energy matrices are read from that file.
ETA- Type:
Float
- Default value:
0.001
- Unit:
Hartree
- Description:
Magnitude of the coupling
Fragment- Type:
String
- Description:
SO- Type:
Float List
- Description:
Surface- Type:
Block
- Description:
Enables the calculation of the self-energy matrices. The filename in the header specifies the TAPE21 file resulting from an ADF calculation of the contacts
Fragments- Type:
String
- Description:
The two principal layers between which the surface is defined
Trans- Type:
String
- Description:
lfdft¶
ADFFile- Type:
String
- Default value:
TAPE21
- Description:
Path to TAPE21 file from which lfdft reads data and to which lfdft writes data
BField- Type:
Float List
- Default value:
[0.0, 0.0, 0.0]
- Unit:
Tesla
- Description:
Include a finite magnetic Field. For MCD calculations include a magnetic field in the z-direction. The DegeneracyThreshold should be small to see the splitting of levels due to the magnetic field.
DegeneracyThreshold- Type:
Float
- Default value:
0.001
- Unit:
eV
- Description:
Energy difference threshold to determine degenerate levels
MOIND1- Type:
Integer List
- Default value:
[0, 0, 0, 0, 0, 0, 0]
- Description:
The indices of the MOs that participate for shell 1.
MOIND2- Type:
Integer List
- Default value:
[0, 0, 0, 0, 0, 0, 0]
- Description:
The indices of the MOs that participate for shell 2.
NLVAL1- Type:
Integer List
- Default value:
[0, 0]
- Description:
n and l value of shell 1.
NLVAL2- Type:
Integer List
- Default value:
[0, 0]
- Description:
n and l value of shell 2.
NSHELL- Type:
Integer
- Default value:
1
- Description:
number of shells
SOC- Type:
Float List
- Default value:
[1.0, 1.0, 1.0, 1.0]
- Description:
Include Spin-Orbit coupling for the shells, scaling it with the specified factor(s).
SOCType- Type:
Block
- Description:
Choose the type of Spin-Orbit coupling calculation used for the shells.
Shell1- Type:
Multiple Choice
- Default value:
ZORA
- Options:
[ZORA, Core]
- Description:
Type of Spin-Orbit coupling for the first shell
Shell2- Type:
Multiple Choice
- Default value:
ZORA
- Options:
[ZORA, Core]
- Description:
Type of Spin-Orbit coupling for the second shell
lfdft_tdm¶
STATE1- Type:
String
- Default value:
NONE
- Description:
NAME of the state1 file.
STATE2- Type:
String
- Default value:
NONE
- Description:
NAME of the state2 file.
nmr¶
ADFFile- Type:
String
- Default value:
TAPE21
- Description:
Path to TAPE21 file from which nmr reads data and to which nmr writes data
AllInOne- Type:
Bool
- Description:
Tensor in one step
Analysis- Type:
Block
- Description:
Block for analysis options.
Components- Type:
Bool
- Default value:
No
- Description:
The components keyword is optional and enables an analysis not only of the isotropic shielding but also of the diagonal Cartesian components of the tensor XX, YY, and ZZ). In order to analyze the principal shielding tensor components with canonical MOs you can calculate the shielding tensor first with the NMR code, rotate the molecule such that the principal axes system aligns with the Cartesian coordinate system, and then repeat the NMR calculation with the analysis features switched on.
FakeSO- Type:
Bool
- Default value:
No
- Description:
NoPrincipal- Type:
Bool
- Default value:
No
- Description:
Do not transform to principal axes for analysis
Print- Type:
Float
- Default value:
0.001
- Description:
The print keyword selects printout of contributions relative to the total diamagnetic, paramagnetic. For example in case of print 0.01 only contributions greater than 1% are printed. Set to zero to print ALL contributions.
ZSOAO2007- Type:
Bool
- Default value:
No
- Description:
canonical- Type:
Bool
- Default value:
No
- Description:
It enables an analysis of the shielding in terms of the canonical MOs.
nbo- Type:
Bool
- Default value:
No
- Description:
FakeSO- Type:
Bool
- Default value:
No
- Description:
Fractional- Type:
Bool
- Default value:
No
- Description:
HFAtomsPerPass- Type:
Integer
- Description:
Memory usage option for old HF scheme
HFMaxMemory- Type:
Integer
- Description:
Memory usage option for old HF scheme
Logfile- Type:
String
- Default value:
Flush
- Description:
NBO- Type:
Bool
- Description:
NMR- Type:
Block
- Description:
Main NMR options.
ADFGUI- Type:
Bool
- Default value:
No
- Description:
AllAtomsOfType- Type:
String
- Description:
Space separated list of type of nuclei (like H, C, P) for which the NMR shielding should be calculated. In addition to Nuc or Atoms.
Analysis- Type:
Integer
- GUI name:
Number of MOs in analysis
- Description:
This key controls the MO analysis. Its value should be an integer, which then specifies that the first so many MOs are to be analyzed. Default no Analysis. The value of this analysis subkey in the block key NMR is somewhat limited. The separate ANALYSIS block key can give more analysis of the NMR chemical shielding.
Atoms- Type:
Integer List
- Recurring:
True
- Description:
This subkey ATOMS specifies for which nuclei the NMR shielding is calculated. Default all nuclei are calculated, i.e. as for omitting the subkeys ATOMS and NUC. The numbers refer to the input ordering in the ADF calculation. Use the subkey NUC to specify the nuclei according to the internal NMR numbers of the atoms.
Calc- Type:
String
- Default value:
All
- Description:
The sub key Calc controls what is actually calculated. All: Implies all of the other options to this key. Para: The paramagnetic part, Dia: The diamagnetic part, FC: The Fermi-contact part in case of the Pauli Hamiltonian, SO: The Fermi-contact part in case of the ZORA Hamiltonian.
GFactors- Type:
Bool
- Default value:
No
- Description:
Calculate g-factors
Ghosts- Type:
Non-standard block
- Description:
The subkey GHOSTS is a block type subkey. The format is Ghosts | xx1 yy1 zz1 | xx2 yy2 zz2 | … | SubEnd
Nuc- Type:
Integer List
- Description:
This subkey NUC specifies for which nuclei the NMR shielding is calculated. Default all nuclei are calculated, i.e. as for omitting the subkeys ATOMS and NUC. Else you may use this options by simply typing Nuc in the NMR block (without any further data); this means: for no nuclei at all. Alternatively you may type the index of the atom(s) you want to see analyzed. Default all nuclei are calculated, i.e. as for omitting this subkey. The numbers refer to the internal numbering of the nuclei as it appears somewhere early in the general ADF output. This internal numbering is also the internal NMR numbering, but it is not necessarily the same as the input ordering. Use the subkey ATOMS to specify the nuclei according to this input ordering in the ADF calculation. Note that the number of nuclei has a significant consequence for the total CPU time.
Out- Type:
String
- Default value:
ISO TENS
- Description:
Controls printed output. Options: All: All the other options, ISO: Isotropic shielding constants, Tens: Shielding tensors, Eig: Eigenvectors, U1: The U1 Matrix, F1: The first order change in the Fock matrix, S1: The first order change in the Overlap matrix, AOP: The paramagnetic AO matrix (= the matrix in the representation of elementary atomic basis functions), AOD: The diamagnetic AO matrix, AOF: The Fermi-contact AO matrix, Refs: Literature references, INFO: General information.
SCF- Type:
Float
- Default value:
1e-06
- Description:
Convergence threshold for CPKS cycle
U1K- Type:
String
- Default value:
Best
- Description:
Determines which terms are included in the calculation of the U1 matrix (first order changes in MO coefficients). Best: The best (recommended) options for each relativistic option are included for this subkey. Implies None for non-relativistic and scalar relativistic ZORA, SO + SOFULL for spin-orbit coupled ZORA, and MV + Dar for the Pauli Hamiltonian. None: Implies none of the other options to this key. All: Implies all the other options to this key. MV: The mass-velocity term. Dar: The Darwin term. ZMAN: The Spin-Zeeman term (can be included only in case of spin-orbit coupled Pauli Hamiltonian). SO: ZORA spin-orbit part. SOFULL: ZORA spin-orbit part.
Use- Type:
String
- Description:
The subkey Use controls some optional options. FXC: Improves the exchange-correlation kernel used, as was implemented by J. Autschbach [http://dx.doi.org/10.1080/00268976.2013.796415]. Important only in case of spin-orbit coupled calculations. This may give some (small) gauge dependent results when using this. Important option that should be seriously considered and has been advocated in Ref [http://dx.doi.org/10.1080/00268976.2013.796415]. SCALED: Implies the scaled ZORA method, which gives (slightly) gauge dependent results. Note that in case of the ZORA Hamiltonian default the unscaled ZORA method is used. For chemical shifts, only compare results with the same options. SO1C: Before ADF2008.01 in the the spin-orbit term a 1-center approximation was used, which does not suffer from gauge dependence. This 1-center approximation can be used with USE SO1C.
NoScale- Type:
Bool
- Description:
PNMRFile- Type:
String
- Default value:
- Description:
Path to file that contains pNMR data
RecalculateTAPE10- Type:
Bool
- Default value:
No
- Description:
Save- Type:
String
- Recurring:
True
- Description:
Scaled- Type:
Bool
- Description:
TAPE10File- Type:
String
- Default value:
TAPE10
- Description:
Path to the TAPE10 file from which nmr reads data
Temperature- Type:
Float
- Default value:
298.15
- Description:
Temperature (Kelvin) for temperature dependent part shielding tensor.