HYB_GGA_XC_WB97X_V
wB97X-V 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 = -8.33000000E-001
fraction of short-range exchange [Edit on GitHub]
- _COS0: real = 1.21900000E+000
u^0 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS1: real = -1.85000000E+000
u^1 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS2: real = 0.00000000E+000
u^2 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation [Edit on GitHub]
- _CSS0: real = 5.56000000E-001
u^0 coefficient for same-spin correlation [Edit on GitHub]
- _CSS1: real = -2.57000000E-001
u^1 coefficient for same-spin correlation [Edit on GitHub]
- _CSS2: real = 0.00000000E+000
u^2 coefficient for same-spin correlation [Edit on GitHub]
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation [Edit on GitHub]
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation [Edit on GitHub]
- _CX0: real = 8.33000000E-001
u^0 coefficient for exchange [Edit on GitHub]
- _CX1: real = 6.03000000E-001
u^1 coefficient for exchange [Edit on GitHub]
- _CX2: real = 1.19400000E+000
u^2 coefficient for exchange [Edit on GitHub]
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange [Edit on GitHub]
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange [Edit on GitHub]
- _OMEGA: real = 3.00000000E-001
range-separation constant [Edit on GitHub]