HYB_GGA_XC_WB97

wB97 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 = -1.00000000E+000: 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 = 3.99051000E+000: u^1 coefficient for opposite-spin correlation [Edit on GitHub]

_COS2: real = -1.70066000E+001: u^2 coefficient for opposite-spin correlation [Edit on GitHub]

_COS3: real = 1.07292000E+000: u^3 coefficient for opposite-spin correlation [Edit on GitHub]

_COS4: real = 8.88211000E+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 = -2.55352000E+000: u^1 coefficient for same-spin correlation [Edit on GitHub]

_CSS2: real = 1.18926000E+001: u^2 coefficient for same-spin correlation [Edit on GitHub]

_CSS3: real = -2.69452000E+001: u^3 coefficient for same-spin correlation [Edit on GitHub]

_CSS4: real = 1.70927000E+001: u^4 coefficient for same-spin correlation [Edit on GitHub]

_CX0: real = 1.00000000E+000: u^0 coefficient for exchange [Edit on GitHub]

_CX1: real = 1.13116000E+000: u^1 coefficient for exchange [Edit on GitHub]

_CX2: real = -2.74915000E+000: u^2 coefficient for exchange [Edit on GitHub]

_CX3: real = 1.20900000E+001: u^3 coefficient for exchange [Edit on GitHub]

_CX4: real = -5.71642000E+000: u^4 coefficient for exchange [Edit on GitHub]

_OMEGA: real = 4.00000000E-001: range-separation constant [Edit on GitHub]