HYB_GGA_XC_WB97X_D3

wB97X-D3 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 = -8.04272000E-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 = 2.43326600E+000: u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = -1.54460080E+001: u^2 coefficient for opposite-spin correlation [Edit on GitHub]

_COS3: real = 1.76443900E+001: u^3 coefficient for opposite-spin correlation [Edit on GitHub]

_COS4: real = -8.87949400E+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 = -4.86890200E+000: u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = 2.12957260E+001: u^2 coefficient for same-spin correlation [Edit on GitHub]

_CSS3: real = -3.60208660E+001: u^3 coefficient for same-spin correlation [Edit on GitHub]

_CSS4: real = 1.91770180E+001: u^4 coefficient for same-spin correlation [Edit on GitHub]

_CX0: real = 8.04272000E-001: u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 6.98900000E-001: u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = 5.08940000E-001: u^2 coefficient for exchange [Edit on GitHub]

_CX3: real = -3.74490300E+000: u^3 coefficient for exchange [Edit on GitHub]

_CX4: real = 1.00607900E+001: u^4 coefficient for exchange [Edit on GitHub]

_OMEGA: real = 2.50000000E-001: range-separation constant [Edit on GitHub]