XC_FUNCTIONAL

References: ORTIZ1994, BECKE1988, Perdew1996, Zhang1998, LEE1988, Heyd2004, VOSKO1980, Goedecker1996, PERDEW1981, Tao2003, Wellendorff2012

The xc functional to use. For Functionals of the LibXC library use the appropriate section. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: enum = NO_SHORTCUT

Lone keyword: NO_SHORTCUT

Usage: &xc_functional BLYP

Valid values:

  • B3LYP B3LYP

  • PBE0 PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)

  • BLYP BLYP

  • BP BP

  • PADE PADE

  • LDA Alias for PADE

  • PBE PBE (see note in section XC/XC_FUNCTIONAL/PBE)

  • TPSS TPSS (not available with LSD, use LIBXC version instead)

  • HCTH120 HCTH120

  • OLYP OLYP

  • BEEFVDW BEEFVDW

  • NO_SHORTCUT NO_SHORTCUT

  • NONE NONE

Shortcut for the most common functional combinations. [Edit on GitHub]