DENSITY_FITTING

References: Blchl1995

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: real = 2.44948974E+000 

Usage: GCUT {real}

Cutoff for charge fit in G-space. [Edit on GitHub]

MIN_RADIUS: real = 2.64588604E-001 [angstrom]

Usage: MIN_RADIUS {real}

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: integer = 3 

Usage: NUM_GAUSS {integer}

Specifies the numbers of gaussian used to fit the QM density for each atomic site. [Edit on GitHub]

PFACTOR: real = 1.50000000E+000 

Usage: PFACTOR {real}

Specifies the progression factor for the gaussian exponent for each atomic site. [Edit on GitHub]

RADII: real = [angstrom]

Usage: RADII {real} {real} .. {real}

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]