GGA_C_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameters from Gaussian [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _B

• _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]

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional [Edit on GitHub]

_BETA: real = 6.67263212E-002

beta constant [Edit on GitHub]

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE [Edit on GitHub]