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.

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?

FISAPT_DO_FSAPT_DISP

Do F-SAPT Dispersion?

FISAPT_DO_PLOT

Plot a scalar-field analysis

FISAPT_FSAPT_EXCH_SCALE

Do F-SAPT exchange scaling? (ratio of S^infty to S^2)

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)

FISAPT_FSAPT_IND_SCALE

Do F-SAPT induction scaling? (ratio of HF induction to F-SAPT induction)

FISAPT_FSSAPT_FILEPATH

Filepath to drop sSAPT0 exchange-scaling F-SAPT data within input file directory

  • Type: string
  • Default: s-fsapt/

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.

LOCAL_CONVERGENCE

Relative convergence in orbital localization

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

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

Expert

CUBIC_BASIS_TOLERANCE

CubicScalarGrid basis cutoff.

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

MINAO_BASIS

MinAO Basis for IBO

  • Type: string
  • Default: CC-PVTZ-MINAO