GGA_X_MPW91

mPW91 of Adamo & Barone [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SCALE

• _ALPHA

• _BT

• _EXPO

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 = 1.00000000E+002

parameter of the exponential term [Edit on GitHub]

_BT: real = 4.26000000E-003

a = 6 bt/X2S [Edit on GitHub]

_EXPO: real = 3.72000000E+000

exponent of the power in the numerator [Edit on GitHub]