GGA_X_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameter values used in Gaussian [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _KAPPA

• _MU

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Activates the functional. [Edit on GitHub]

SCALE: real = 1.00000000E+000

Scales this functional [Edit on GitHub]

_KAPPA: real = 8.04000424E-001

Asymptotic value of the enhancement function [Edit on GitHub]

_MU: real = 2.19510241E-001

Coefficient of the 2nd order expansion [Edit on GitHub]