BECKE97

References: Becke1997, Grimme2006

Uses the Becke 97 exchange correlation functional [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• PARAMETRIZATION

• SCALE_C

• SCALE_X

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the functional [Edit on GitHub]

PARAMETRIZATION: enum = ORIG

Valid values:

• ORIG

• B97GRIMME

• B97_GRIMME

• WB97X-V

• B97-3C

switches between the B97 and Grimme parametrization [Edit on GitHub]

SCALE_C: real = 1.00000000E+000

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

SCALE_X: real = -1.00000000E+000

scales the exchange part of the functional, if -1 the default for the given parametrization is used [Edit on GitHub]