HYB_GGA_XC_WB97X_D

wB97X-D range-separated functional [Edit on GitHub]

Keywords

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

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+000: fraction of HF exchange [Edit on GitHub]

_BETA: real = -7.77964000E-001: fraction of short-range exchange [Edit on GitHub]

_COS0: real = 1.00000000E+000: u^0 coefficient for opposite-spin correlation [Edit on GitHub]

_COS1: real = 1.79413000E+000: u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = -1.20477000E+001: u^2 coefficient for opposite-spin correlation [Edit on GitHub]

_COS3: real = 1.40847000E+001: u^3 coefficient for opposite-spin correlation [Edit on GitHub]

_COS4: real = -8.50809000E+000: u^4 coefficient for opposite-spin correlation [Edit on GitHub]

_CSS0: real = 1.00000000E+000: u^0 coefficient for same-spin correlation [Edit on GitHub]

_CSS1: real = -6.90539000E+000: u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = 3.13343000E+001: u^2 coefficient for same-spin correlation [Edit on GitHub]

_CSS3: real = -5.10533000E+001: u^3 coefficient for same-spin correlation [Edit on GitHub]

_CSS4: real = 2.64423000E+001: u^4 coefficient for same-spin correlation [Edit on GitHub]

_CX0: real = 7.77964000E-001: u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 6.61160000E-001: u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = 5.74541000E-001: u^2 coefficient for exchange [Edit on GitHub]

_CX3: real = -5.25671000E+000: u^3 coefficient for exchange [Edit on GitHub]

_CX4: real = 1.16386000E+001: u^4 coefficient for exchange [Edit on GitHub]

_OMEGA: real = 2.00000000E-001: range-separation constant [Edit on GitHub]