HIRSHFELD_CONSTRAINT

Parameters for CDFT with a Gaussian Hirshfeld constraint. [Edit on GitHub]

Keywords

ATOMIC_CUTOFF
ATOMIC_RADII
ATOMS_MEMORY
EPS_CUTOFF
GAUSSIAN_RADIUS
GAUSSIAN_SHAPE
PRINT_DENSITY
SHAPE_FUNCTION
USE_ATOMIC_CUTOFF
USE_BOHR

Keyword descriptions

ATOMIC_CUTOFF: real = 1.00000000E-012 

Usage: ATOMIC_CUTOFF {real}

Numerical cutoff for calculation of Hirshfeld densities. [Edit on GitHub]

ATOMIC_RADII: real = [angstrom]

Usage: ATOMIC_RADII {real} {real} {real}

Defines custom radii to setup the spherical Gaussians. Give one value per element in the same order as they appear in the input coordinates. [Edit on GitHub]

ATOMS_MEMORY: integer = 80 

Usage: ATOMS_MEMORY

Number of atomic gradients to store in memory. [Edit on GitHub]

EPS_CUTOFF: real = 1.00000000E-012 

Usage: EPS_CUTOFF {real}

Numerical cutoff for calculation of weight function. [Edit on GitHub]

GAUSSIAN_RADIUS: real = 3.00000000E+000 [angstrom]

Usage: GAUSSIAN_RADIUS

Radius parameter controlling the creation of Gaussians. [Edit on GitHub]

GAUSSIAN_SHAPE: enum = DEFAULT 

Usage: GAUSSIAN_SHAPE (SINGLE|VDW|COVALENT|USER)

Valid values:

DEFAULT Use covalent radii (in angstrom) to construct Gaussians, but fixed 1.0_dp radius for elements with a radius larger than this value.
SINGLE Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS.
VDW Use van der Waals radii to construct Gaussians.
COVALENT Use covalent radii to construct Gaussians.
USER Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians.

Mentions: ⭐Constrained DFT

Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN. [Edit on GitHub]

PRINT_DENSITY: logical = F 

Lone keyword: T

Usage: PRINT_DENSITY TRUE

Logical to control printing of Hirshfeld densities to .cube file. [Edit on GitHub]

SHAPE_FUNCTION: enum = GAUSSIAN 

Usage: SHAPE_FUNCTION {Gaussian,Density}

Valid values:

GAUSSIAN One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.
DENSITY Atomic density expanded in terms of multiple Gaussians.

Mentions: ⭐Constrained DFT

Type of shape function used for Hirshfeld partitioning. [Edit on GitHub]

USE_ATOMIC_CUTOFF: logical = T 

Lone keyword: T

Usage: USE_ATOMIC_CUTOFF TRUE

Logical to control use of ATOMIC_CUTOFF. [Edit on GitHub]

USE_BOHR: logical = F 

Lone keyword: T

Usage: CAVITY_USE_BOHR TRUE

Convert the Gaussian radius from angstrom to bohr. This results in a larger Gaussian than without unit conversion. [Edit on GitHub]