XGGA

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

Keywords

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]