HYB_GGA_XC_B97_3

Becke 97-3 [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 = 1.13383000E+000: u^0 coefficient for opposite-spin correlation [Edit on GitHub]

_COS1: real = -2.81196700E+000: u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = 7.43130200E+000: u^2 coefficient for opposite-spin correlation [Edit on GitHub]

_COS3: real = -1.96934200E+000: u^3 coefficient for opposite-spin correlation [Edit on GitHub]

_COS4: real = -1.17442300E+001: u^4 coefficient for opposite-spin correlation [Edit on GitHub]

_CSS0: real = 5.62364900E-001: u^0 coefficient for same-spin correlation [Edit on GitHub]

_CSS1: real = -1.32298000E+000: u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = 6.35919100E+000: u^2 coefficient for same-spin correlation [Edit on GitHub]

_CSS3: real = -7.46400200E+000: u^3 coefficient for same-spin correlation [Edit on GitHub]

_CSS4: real = 1.82708200E+000: u^4 coefficient for same-spin correlation [Edit on GitHub]

_CX0: real = 7.33464800E-001: u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 2.92527000E-001: u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = 3.33878900E+000: u^2 coefficient for exchange [Edit on GitHub]

_CX3: real = -1.05115800E+001: u^3 coefficient for exchange [Edit on GitHub]

_CX4: real = 1.06090700E+001: u^4 coefficient for exchange [Edit on GitHub]

_CXX: real = 2.69288000E-001: coefficient for exact exchange [Edit on GitHub]