XGGA

Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section). [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• FUNCTIONAL

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the functional [Edit on GitHub]

FUNCTIONAL: enum = BECKE88X

Usage: FUNCTIONAL PW86X

Valid values:

• BECKE88X

• PW86X

• PW91X

• PBEX

• REV_PBEX

• OPTX

• EV93

Which one of the XGGA functionals should be used [Edit on GitHub]