GGA_X_MB88

Modified Becke 88 for proton transfer [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _BETA

• _GAMMA

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]

_BETA: real = 1.10000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion [Edit on GitHub]

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex [Edit on GitHub]