I am trying to run Hartree-Fock calculations (MP2 calculations later), but I can't seem to find which set of potpaw files I should draw the POTCAR files out of, to run the HF calculations.
I saw from another post that the hybrid DFT functional B3LYP is run using the potpaw_PBE files (with a modification) and was wondering if the pure HF would be handled in the same way. I don't understand why this important aspect of the calculation isn't mentioned in the manual.
Thanks for any information/insight you can provide.
Which PAW for Hartree-Fock calculations?
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ahyla
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Which PAW for Hartree-Fock calculations?
Last edited by ahyla on Wed Dec 11, 2013 9:50 pm, edited 1 time in total.
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eariel
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Which PAW for Hartree-Fock calculations?
Ideally you should use POTCAR generetad with the same functional that will be used in a periodic calculations. However it is not possible with VASP. For PBE0 and HSE the best choice is to use the POTCAR available for PBE, because PBE0 and HSE are both based on PBE. For B3LYP it is not the case, and for HF, also not.
Last edited by eariel on Thu Dec 12, 2013 12:42 pm, edited 1 time in total.