[CP2K:4851] Re: How many DFT functionals are available in CP2K?
huan... at mail.huji.ac.il
Sun Dec 15 12:50:16 CET 2013
Thanks for your reply. Is that means the functional which do not have
keywords could not use directly and needs to compile?
On Fri, Dec 13, 2013 at 2:48 PM, Samuel Andermatt <
samuel.a... at student.ethz.ch> wrote:
> 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, huan... at mail.huji.ac.ilwrote:
>> 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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