DENSITY_FITTING

References: Blöchl1995

Setup parameters for density fitting (Bloechl charges or density derived atomic point charges (DDAPC) charges) [Edit on GitHub]

Subsections

PROGRAM_RUN_INFO

Keywords

GCUT
MIN_RADIUS
NUM_GAUSS
PFACTOR
RADII

Keyword descriptions

GCUT

Type: real
Default: 2.44948974E+000
Usage: GCUT {real}

Description: Cutoff for charge fit in G-space.

[Edit on GitHub]

MIN_RADIUS

Type: real
Default: 2.64588604E-001 [angstrom]
Usage: MIN_RADIUS {real}

Description: Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor.

[Edit on GitHub]

NUM_GAUSS

Type: integer
Default: 3
Usage: NUM_GAUSS {integer}

Description: Specifies the numbers of gaussian used to fit the QM density for each atomic site.

[Edit on GitHub]

PFACTOR

Type: real
Default: 1.50000000E+000
Usage: PFACTOR {real}

Description: Specifies the progression factor for the gaussian exponent for each atomic site.

[Edit on GitHub]

RADII

Type: real[ ]
Default: [angstrom]
Usage: RADII {real} {real} .. {real}

Description: Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section.

[Edit on GitHub]