HYB_GGA_XC_WB97X_D
wB97X-D range-separated functional [Edit on GitHub]
Keywords
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]