FISAPT¶
General¶
CUBIC_GRID_OVERAGE¶
CubicScalarGrid spatial extent in bohr [O_X, O_Y, O_Z]. Defaults to 4.0 bohr each.
Type: array
Default: No Default
CUBIC_GRID_SPACING¶
CubicScalarGrid grid spacing in bohr [D_X, D_Y, D_Z]. Defaults to 0.2 bohr each.
Type: array
Default: No Default
D_CONVERGENCE¶
Convergence criterion for residual of the CPHF coefficients in the SAPT \(E_{ind,resp}^{(20)}\) term.
Type: conv double
Default: 1e-8
FISAPT_CHARGE_COMPLETENESS¶
Amount of fragment charge completeness to distinguish link bonds
Type: double
Default: 0.8
FISAPT_CUBE_DENSMAT¶
Generate cube files for fragment density matrices?
Type: boolean
Default: false
FISAPT_CUBE_LINKIBOS¶
Generate cube files for unsplit link orbitals (IBOs)?
Type: boolean
Default: false
FISAPT_CUBE_LINKIHOS¶
Generate cube files for split link orbitals (IHOs)?
Type: boolean
Default: false
FISAPT_DO_FSAPT¶
Do an F-SAPT analysis?
Type: boolean
Default: true
FISAPT_DO_FSAPT_DISP¶
Do F-SAPT Dispersion?
Type: boolean
Default: true
FISAPT_DO_PLOT¶
Plot a scalar-field analysis
Type: boolean
Default: false
FISAPT_EXCH_PARPERP¶
Calculate separate exchange corrections for parallel and perpendicular spin coupling of link orbitals? When false, only the averaged out exchange corrections are computed.
Type: boolean
Default: false
FISAPT_FSAPT_EXCH_SCALE¶
Do F-SAPT exchange scaling? (ratio of S^infty to S^2)
Type: boolean
Default: true
FISAPT_FSAPT_FILEPATH¶
Filepath to drop F-SAPT data within input file directory
Type: string
Default: fsapt/
FISAPT_FSAPT_IND_RESPONSE¶
Do F-SAPT coupled response? (not recommended)
Type: boolean
Default: false
FISAPT_FSAPT_IND_SCALE¶
Do F-SAPT induction scaling? (ratio of HF induction to F-SAPT induction)
Type: boolean
Default: true
FISAPT_FSSAPT_FILEPATH¶
Filepath to drop sSAPT0 exchange-scaling F-SAPT data within input file directory
Type: string
Default: s-fsapt/
FISAPT_LINK_ASSIGNMENT¶
Where do sigma links go (to C, AB, or split into IHOs)?
Type: string
Possible Values: C, AB, SAO0, SAO1, SAO2, SIAO0, SIAO1, SIAO2
Default: C
FISAPT_LINK_ORTHO¶
Orthogonalization of link orbitals for FISAPT_LINK_ASSIGNMENT=SAOx/SIAOx Link A orthogonalized to A in whole (interacting) molecule or in the (noninteracting) fragment?
Type: string
Possible Values: FRAGMENT, WHOLE, NONE
Default: FRAGMENT
FISAPT_LINK_SELECTION¶
Specification algorithm for link bonds in ISAPT
Type: string
Possible Values: AUTOMATIC, MANUAL
Default: AUTOMATIC
FISAPT_MANUAL_LINKS¶
Manual link bond specification [[Atom1, Atom2], …]
Type: array
Default: No Default
FISAPT_PLOT_FILEPATH¶
Filepath to drop scalar data within input file directory
Type: string
Default: plot/
INTS_TOLERANCE¶
Schwarz screening threshold. Mininum absolute value below which TEI are neglected.
Type: conv double
Default: 0.0
LOCAL_CONVERGENCE¶
Relative convergence in orbital localization
Type: conv double
Default: 1.0e-12
LOCAL_IBO_POWER¶
IBO localization metric power
Type: integer
Default: 4
LOCAL_IBO_STARS¶
IBO Centers for Pi Degeneracy
Type: array
Default: No Default
LOCAL_IBO_STARS_COMPLETENESS¶
IBO Charge metric for classification as Pi
Type: double
Default: 0.90
LOCAL_IBO_USE_STARS¶
IBO Stars procedure
Type: boolean
Default: false
LOCAL_MAXITER¶
Maximum iterations in localization
Type: integer
Default: 1000
MAXITER¶
Maximum number of iterations for CPHF
Type: integer
Default: 50
SSAPT0_SCALE¶
Do sSAPT0 exchange-scaling with F-SAPT
Type: boolean
Default: false
Expert¶
CUBIC_BASIS_TOLERANCE¶
CubicScalarGrid basis cutoff.
Type: conv double
Default: 1.0e-12
CUBIC_BLOCK_MAX_POINTS¶
CubicScalarGrid maximum number of grid points per evaluation block.
Type: integer
Default: 1000
FISAPT_MEM_SAFETY_FACTOR¶
Memory safety factor for heavy FISAPT operations
Type: double
Default: 0.9
LOCAL_IBO_CONDITION¶
Condition number to use in IBO metric inversions
Type: double
Default: 1.0e-7
LOCAL_USE_GHOSTS¶
Use ghost atoms in Pipek-Mezey or IBO metric
Type: boolean
Default: false
MINAO_BASIS¶
MinAO Basis for IBO
Type: string
Default: CC-PVTZ-MINAO
