The CP2K project : input section XC_FUNCTIONAL

Section XC_FUNCTIONAL

Index of all sections. This section is located at __ROOT__%ATOM%METHOD%XC%XC_FUNCTIONAL.

The xc functional to use. This section can not be repeated and can be optional.

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

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&xc_functional BLYP
shorcut for the most commont functionals combinations
This optional keyword expects a keyword
This keyword behaves as a switch NO_SHORTCUT . Default value: NO_SHORTCUT
valid keywords: B3LYP, PBE0, BLYP, BP, PADE, PBE, TPSS, HCTH120, OLYP, NO_SHORTCUT, NONE


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