CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL

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Input reference of CP2K version 2023.1

Section XC_FUNCTIONAL

The xc functional to use. For Functionals of the LibXC library use the appropriate section.

Section path: CP2K_INPUT / ATOM / METHOD / 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

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)

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(Last update: 31.12.2022)