HYB_GGA_XC_B97_1P

version of B97 by Cohen and Handy [Edit on GitHub]

Keywords

SECTION_PARAMETERS
SCALE
_COS0
_COS1
_COS2
_COS3
_COS4
_CSS0
_CSS1
_CSS2
_CSS3
_CSS4
_CX0
_CX1
_CX2
_CX3
_CX4
_CXX

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 = 9.25300000E-001: u^0 coefficient for opposite-spin correlation [Edit on GitHub]

_COS1: real = 2.02700000E+000: u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = -7.34310000E+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 = 2.22800000E-001: u^0 coefficient for same-spin correlation [Edit on GitHub]

_CSS1: real = 1.36780000E+000: u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = -1.50680000E+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 = 8.77300000E-001: u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 2.14900000E-001: u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = 1.52040000E+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 = 1.50000000E-001: coefficient for exact exchange [Edit on GitHub]