BECKE_ROUSSEL

References: BECKE1989, Proynov2008

Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• CUTOFF_RADIUS

• GAMMA

• SCALE_X

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the functional [Edit on GitHub]

CUTOFF_RADIUS: real = 0.00000000E+000

Usage: CUTOFF_RADIUS 2.0

Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used [Edit on GitHub]

GAMMA: real = 1.00000000E+000

Usage: GAMMA 0.8

Parameter in the exchange hole. Usually this is put to 1.0 or 0.8 [Edit on GitHub]

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional [Edit on GitHub]