BECKE97
References: Becke1997, Grimme2006
Uses the Becke 97 exchange correlation functional [Edit on GitHub]
Keywords
Keyword descriptions
- SECTION_PARAMETERS: logical = F
Lone keyword:
T
activates the functional [Edit on GitHub]
- PARAMETRIZATION: enum = ORIG
Valid values:
ORIG
B97GRIMME
B97_GRIMME
WB97X-V
B97-3C
switches between the B97 and Grimme parametrization [Edit on GitHub]
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional [Edit on GitHub]
- SCALE_X: real = -1.00000000E+000
scales the exchange part of the functional, if -1 the default for the given parametrization is used [Edit on GitHub]