Section XC_FUNCTIONAL

• The xc functional to use

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

• This section cannot be repeated and can be optional.

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

• Subsections

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

• Keywords

  • SECTION_PARAMETERS

• Keyword descriptions

  SECTION_PARAMETERS
  	&XC_FUNCTIONAL BLYP
  	shorcut for the most commont functionals combinations
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO_SHORTCUT
  	List of valid keywords: B3LYP BLYP BP HCTH120 NONE NO_SHORTCUT OLYP PADE PBE PBE0 TPSS