HYB_GGA_XC_WB97X
wB97X 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 = -8.42294000E-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 = 2.37031000E+000
u^1 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS2: real = -1.13995000E+001
u^2 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS3: real = 6.58405000E+000
u^3 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS4: real = -3.78132000E+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 = -4.33879000E+000
u^1 coefficient for same-spin correlation [Edit on GitHub]
- _CSS2: real = 1.82308000E+001
u^2 coefficient for same-spin correlation [Edit on GitHub]
- _CSS3: real = -3.17430000E+001
u^3 coefficient for same-spin correlation [Edit on GitHub]
- _CSS4: real = 1.72901000E+001
u^4 coefficient for same-spin correlation [Edit on GitHub]
- _CX0: real = 8.42294000E-001
u^0 coefficient for exchange [Edit on GitHub]
- _CX1: real = 7.26479000E-001
u^1 coefficient for exchange [Edit on GitHub]
- _CX2: real = 1.04760000E+000
u^2 coefficient for exchange [Edit on GitHub]
- _CX3: real = -5.70635000E+000
u^3 coefficient for exchange [Edit on GitHub]
- _CX4: real = 1.32794000E+001
u^4 coefficient for exchange [Edit on GitHub]
- _OMEGA: real = 3.00000000E-001
range-separation constant [Edit on GitHub]