EXACT_EXCHANGE

Whether exact-exchange should be added to the kernel and if so, with which fraction and operator. [Edit on GitHub]

Subsections

RI_METRIC

Keywords

SECTION_PARAMETERS
CUTOFF_RADIUS
EPS_RANGE
EPS_SCREENING
OMEGA
POTENTIAL_TYPE
SCALE
T_C_G_DATA

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Usage: &EXACT_EXCHANGE {logical}

Enables the addition of exact exchange to the kernel. [Edit on GitHub]

CUTOFF_RADIUS: real = 0.00000000E+000 

Aliases: R_C ,RC ,RANGE

Usage: CUTOFF_RADIUS {double}

The cutoff radius (in Angstrom) for the truncated Coulomb operator. [Edit on GitHub]

EPS_RANGE: real = 1.00000000E-006 

Usage: EPS_RANGE = {double}

The threshold to determine the effective range of the short range operator: erfc(omega*eff_range)/eff_range = EPS_RANGE [Edit on GitHub]

EPS_SCREENING: real = 1.00000000E-008 

Aliases: EPS_SCREEN

A threshold to determine which primitive 3-center integrals are kept for contraction, as the latter operation can be expensive (especially for large basis sets ). If |(ab|c)| < EPS_SCREENNING, it is discarded. [Edit on GitHub]

OMEGA: real = 0.00000000E+000 

Usage: OMEGA {double}

The range parameter for the short range operator (in 1/a0). [Edit on GitHub]

POTENTIAL_TYPE: enum = COULOMB 

Aliases: OP ,OPERATOR ,POTENTIAL

Usage: OPERATOR {string}

Valid values:

COULOMB Standard Coulomb operator: 1/r
TRUNCATED Truncated Coulomb operator: 1/r if r < R_c, 0 otherwise
SHORTRANGE Short range: erfc(omega*r)/r

The type of operator used for exact exchange. The standard Coulomb operator cannot be used in periodic systems. [Edit on GitHub]

SCALE: real = 1.00000000E+000 

Aliases: FRACTION

Scaling of the exact exchange contribution. [Edit on GitHub]

T_C_G_DATA: string = t_c_g.dat 

Usage: T_C_G_DATA {string}

Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function [Edit on GitHub]