How many DFT functionals are available in CP2K?
huan... at mail.huji.ac.il
huan... at mail.huji.ac.il
Mon Dec 9 14:38:14 UTC 2013
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,
Huan
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