GGA_X_LSRPBE

lsRPBE, a PW91-like modification of RPBE [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _ALPHA

• _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]

_ALPHA: real = 6.80892000E-003

Exponent that should satisfy the PW91 criterion [Edit on GitHub]

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function [Edit on GitHub]

_MU: real = 2.19514973E-001

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