Section XC_FUNCTIONAL

• The xc functional to use

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL

• This section cannot be repeated.

• This section cites the following references: [BECKE1988] [Goedecker1996] [Heyd2004] [LEE1988] [ORTIZ1994] [PERDEW1981] [Perdew1996] [Tao2003] [VOSKO1980] [Wellendorff2012] [Zhang1998]

• Subsections

  • BECKE88
  • BECKE88_LR
  • BECKE88_LR_ADIABATIC
  • BECKE97
  • BECKE_ROUSSEL
  • BEEF
  • CS1
  • GV09
  • HCTH
  • KE_GGA
  • KE_LIBXC
  • LDA_HOLE_T_C_LR
  • LIBXC
  • LYP
  • LYP_ADIABATIC
  • OPTX
  • P86C
  • PADE
  • PBE
  • PBE_HOLE_T_C_LR
  • PW92
  • PZ81
  • SRLDA
  • TF
  • TFW
  • TPSS
  • VWN
  • XALPHA
  • XGGA
  • XWPBE

• Keywords

  • SECTION_PARAMETERS

• Keyword descriptions

  SECTION_PARAMETERS
  	&XC_FUNCTIONAL {Keyword}
  	Shortcut for the most common functional combinations.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO_SHORTCUT
  	List of valid keywords: B3LYP B3LYP BEEFVDW BEEFVDW BLYP BLYP BP BP HCTH120 HCTH120 LDA Alias for PADE NONE NONE NO_SHORTCUT NO_SHORTCUT OLYP OLYP PADE PADE PBE PBE (see note in section XC/XC_FUNCTIONAL/PBE) PBE0 PBE0 (see note in section XC/XC_FUNCTIONAL/PBE) TPSS TPSS (not available with LSD, use LIBXC version instead)