HYB_GGA_XC_B97_K

Boese-Martin for Kinetics [Edit on GitHub]

Keywords

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]

_COS0: real = 1.58613000E+000

u^0 coefficient for opposite-spin correlation [Edit on GitHub]

_COS1: real = -6.20977000E+000

u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = 6.46106000E+000

u^2 coefficient for opposite-spin correlation [Edit on GitHub]

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation [Edit on GitHub]

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation [Edit on GitHub]

_CSS0: real = 1.23550000E-001

u^0 coefficient for same-spin correlation [Edit on GitHub]

_CSS1: real = 2.65399000E+000

u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = -3.20694000E+000

u^2 coefficient for same-spin correlation [Edit on GitHub]

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation [Edit on GitHub]

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation [Edit on GitHub]

_CX0: real = 5.07863000E-001

u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 1.46873000E+000

u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = -1.51301000E+000

u^2 coefficient for exchange [Edit on GitHub]

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange [Edit on GitHub]

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange [Edit on GitHub]

_CXX: real = 4.20000000E-001

coefficient for exact exchange [Edit on GitHub]