# FISAPT

## General

### CUBIC_GRID_OVERAGE

> CubicScalarGrid overages in bohr [O_X, O_Y, O_Z]. Defaults to 2.0 bohr each.

> - Type: array
> - Default: No Default

### CUBIC_GRID_SPACING

> CubicScalarGrid 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_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

### MAXITER

> Maximum number of iterations for CPHF

> - Type: integer
> - Default: 50

## 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