HYB_GGA_XC_WB97X_D3
wB97X-D3 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 = -8.04272000E-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]