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
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_DO_FSAPT¶
Do an F-SAPT analysis?
- Type: boolean
- Default: true
FISAPT_DO_PLOT¶
Plot a scalar-field analysis
- 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
- 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
- Type: string
- Default: s-fsapt/
FISAPT_LINK_ASSIGNMENT¶
Where do sigma links go (to C or to AB)?
- Type: string
- Possible Values: C, AB
- Default: C
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
- Type: string
- Default: plot/
INTS_TOLERANCE¶
Minimum absolute value below which integrals are neglected. For ISAPT, a variational collapse problem seems to occur for even rather modest values of this cutoff, when DF is used and when very close contacts occur. Therefore, we will be safe and turn it off (this does not affect performance overtly)
- 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
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