# 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_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 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 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 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