GGA_XC_B97_GGA1
Becke 97 GGA-1 [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]
- _COS0: real = 7.96100000E-001
u^0 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS1: real = 5.70600000E+000
u^1 coefficient for opposite-spin correlation [Edit on GitHub]
- _COS2: real = -1.49820000E+001
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 = 4.88300000E-001
u^0 coefficient for same-spin correlation [Edit on GitHub]
- _CSS1: real = -2.11700000E+000
u^1 coefficient for same-spin correlation [Edit on GitHub]
- _CSS2: real = 2.32350000E+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 = 1.10680000E+000
u^0 coefficient for exchange [Edit on GitHub]
- _CX1: real = -8.76500000E-001
u^1 coefficient for exchange [Edit on GitHub]
- _CX2: real = 4.26390000E+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]