Input section XC_FUNCTIONAL

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Input reference of CP2K version 2.3 (Revision 12341)

Section XC_FUNCTIONAL

The xc functional to use

Section path: CP2K_INPUT / ATOM / METHOD / 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

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(Last update: 3.9.2012)