How many DFT functionals are available in CP2K?
samuel.a... at student.ethz.ch
Fri Dec 13 13:48:00 CET 2013
I would assume that the functionals that have keywords are the functionals
that are implemented.
On Monday, December 9, 2013 3:38:14 PM UTC+1, hua... at mail.huji.ac.il wrote:
> Dear All,
> I would like to know how many DFT functionals are available in CP2K. I
> just found some functionals in XC_FUNCTIONAL<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html> section in
> CP2K manual, shown as below,
> - SECTION_PARAMETERS<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html#list_SECTION_PARAMETERS>
> List of valid keywords:
> - B3LYP
> - BLYP
> - BP
> - HCTH120
> - NONE
> - NO_SHORTCUT
> - OLYP
> - PADE
> - PBE
> - PBE0
> - TPSS
> Are there the all functionals available for CP2K? If not, where to find
> the list for all the functionals?
> Best wishes,
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