Keywords

Summary of all keywords

Engine GOUDA

Basis
Type:

Block

Description:

Primary, density-fitting, and SAD-guess basis sets. Root settings apply to every atom; PerAtomType overrides root settings for an element; PerRegion has highest precedence. Type and File, FitType and FitFile, or GuessType and GuessFile may not both be specified at the same level.

File
Type:

String

GUI name:

Basis file

Description:

Explicit primary GBS file. Relative paths are resolved under $AMSRESOURCES/GOUDA. Mutually exclusive with Type.

FitFile
Type:

String

Description:

Explicit density-fitting GBS file. Relative paths are resolved under $AMSRESOURCES/GOUDA. Mutually exclusive with FitType.

FitType
Type:

String

Default value:

def2-universal-jkfit

Description:

Density-fitting basis resource name under $AMSRESOURCES/GOUDA. The reserved value AutoAux generates an uncontracted spherical auxiliary basis from the resolved primary basis on each atom.

GuessFile
Type:

String

Description:

Explicit SAD-guess GBS file. Relative paths are resolved under $AMSRESOURCES/GOUDA. Mutually exclusive with GuessType.

GuessType
Type:

String

Default value:

minao-1

Description:

Basis resource used to construct the SAD initial density.

PerAtomType
Type:

Block

Recurring:

True

Description:

Override any primary, fitting, or guess basis selection for all atoms of one element.

File
Type:

String

GUI name:

Basis file

Description:

Explicit primary GBS file.

FitFile
Type:

String

Description:

Explicit density-fitting GBS file.

FitType
Type:

String

Description:

Density-fitting basis resource name, or AutoAux to generate it from the resolved primary basis.

GuessFile
Type:

String

Description:

Explicit SAD-guess GBS file.

GuessType
Type:

String

Description:

SAD-guess basis resource name.

Symbol
Type:

String

Description:

Element symbol.

Type
Type:

String

Description:

Primary basis resource name.

PerRegion
Type:

Block

Recurring:

True

Description:

Override any primary, fitting, or guess basis selection for atoms in a region. Selected regions may not overlap.

File
Type:

String

GUI name:

Basis file

Description:

Explicit primary GBS file.

FitFile
Type:

String

Description:

Explicit density-fitting GBS file.

FitType
Type:

String

Description:

Density-fitting basis resource name, or AutoAux to generate it from the resolved primary basis.

GuessFile
Type:

String

Description:

Explicit SAD-guess GBS file.

GuessType
Type:

String

Description:

SAD-guess basis resource name.

Region
Type:

String

Description:

Region name or expression.

Type
Type:

String

Description:

Primary basis resource name.

Type
Type:

String

Default value:

def2-tzvp

Description:

Primary basis resource name under $AMSRESOURCES/GOUDA.

Convergence
Type:

Float

Default value:

1e-06

Description:

Orbital gradient convergence threshold.

DFFittingAlgorithm
Type:

Multiple Choice

Default value:

QR

Options:

[QR, MatrixPower]

GUI name:

DF fitting algorithm

Description:

Density-fitting algorithm used when building the cuEST DF plan.

DFGradientMemoryPolicy
Type:

Multiple Choice

Default value:

HostCache

Options:

[DeviceCache, HostCache, Full, Blocked]

GUI name:

DF gradient memory policy

Description:

Memory policy for cuEST DF J/K gradient evaluation. HostCache is the default because it uses significantly less GPU memory, at some performance cost. Full and Blocked are accepted as compatibility aliases for DeviceCache and HostCache, respectively.

DIISMaxNvector
Type:

Integer

Default value:

10

GUI name:

DIIS max N vector

Description:

Maximum number of DIIS vectors.

Excitations
Type:

Block

Description:

Calculate the lowest singlet-singlet and/or singlet-triplet excitation energies after the ground-state SCF calculation. The current implementation is restricted to closed-shell, integer-occupation, gas-phase calculations with HF, SVWN5, PBE, or PBE0.

Iterations
Type:

Integer

Default value:

60

Description:

Maximum number of Davidson iterations.

Lowest
Type:

Integer

Default value:

10

Description:

Number of lowest excitation energies to compute.

Multiplicity
Type:

Multiple Choice

Default value:

Singlet

Options:

[Singlet, Triplet, Both]

Description:

Calculate singlet-singlet excitations, singlet-triplet excitations, or both. Triplet electric-dipole transition moments and oscillator strengths are zero without spin-orbit coupling.

Tolerance
Type:

Float

Default value:

1e-07

Description:

Residual-norm convergence threshold for the Davidson solver.

Type
Type:

Multiple Choice

Default value:

TDA

Options:

[TDA, TDDFT]

Description:

Use the Tamm-Dancoff approximation or the full Casida TDDFT equations. Full TDDFT is currently available only for pure functionals.

Vectors
Type:

Integer

Default value:

30

Description:

Maximum dimension of the Davidson trial-vector subspace. This must be larger than Lowest.

Iterations
Type:

Integer

Default value:

100

Description:

Maximum number of SCF iterations.

LocalXCBackend
Type:

Multiple Choice

Default value:

Auto

Options:

[Auto, CuEST, LibXC]

Description:

Implementation used for the local XC energy and potential. Auto uses cuEST for native functionals and LibXC otherwise. Exact exchange and nonlocal VV10 contributions continue to use cuEST.

MaxWorkspaceMiB
Type:

Integer

Default value:

2000

GUI name:

Max workspace (MiB)

Description:

Maximum temporary cuEST device workspace per compute call, in MiB. Applies to XC, DF exchange/gradient, and ECP compute paths.

NLCGridLevel
Type:

Integer

Default value:

1

GUI name:

NLC grid level

Description:

Grid level for nonlocal correlation integration.

PCM
Type:

Block

Description:

Polarizable continuum model settings. If this block is absent, PCM is disabled.

Epsilon
Type:

Float

Description:

Dielectric constant of the continuum. Specify either Epsilon or Solvent, but not both. Other PCM defaults currently come from hardcoded cuEST defaults.

Radii
Type:

Non-standard block

Description:

Optional per-element PCM cavity radii overrides. Each line should contain an element symbol and a radius in Angstrom, for example: ‘N 1.8300’. These values replace the hardcoded defaults for the specified elements only.

Solvent
Type:

String

Description:

Solvent name or formula from the built-in ADF COSMO solvent table. Specify either Solvent or Epsilon, but not both.

PrintLevel
Type:

Integer

Default value:

1

Description:

Verbosity level for CuestSCF output.

Relativity
Type:

Block

Description:

Relativistic Hamiltonian settings. Scalar selects scalar ZORA using one-center neutral-atom Dirac potentials and Gaussian finite nuclei. Explicit scalar ZORA and ECP basis data are mutually exclusive.

Level
Type:

Multiple Choice

Default value:

None

Options:

[None, Scalar]

GUI name:

Relativity (ZORA)

Description:

Relativistic treatment. None is nonrelativistic; Scalar enables scalar ZORA.

SpinPolarization
Type:

Float

Default value:

0.0

Description:

Difference between alpha and beta electrons.

ThresholdCanonical
Type:

Float

Default value:

1e-06

Description:

Canonical orthogonalization threshold. Eigenvectors of the overlap matrix that have corresponding eigenvalue below the threshold will be discarded.

ThresholdOverlap
Type:

Float

Default value:

1e-12

Description:

AO-pair screening threshold used to build the AO pair list. AO pairs whose overlap integral is below the threashold will be exluded.

Unrestricted
Type:

Bool

Description:

Perform a spin-unrestricted calculation. False by default, unless SpinPolarization is set to a non-zero value.

XCFunctional
Type:

String

Default value:

HF

Description:

Exchange-correlation functional. Native cuEST 0.2 names are HF, B3LYP1, B3LYP5, B97, BLYP, M06-L, PBE, PBE0, R2SCAN, SVWN5, B97M-V, LC-wPBE, wB97X, wB97X-V, wB97M-V, LC-wPBEh, CAM-B3LYP, HSE06, M06, and M06-2X. Other AMS LibXC functional names are accepted when their density ingredients and derivatives are supported by the cuEST LibXC integration.

XCGridLevel
Type:

Integer

Default value:

3

GUI name:

XC grid Level

Description:

Grid level for local XC integration.