[CP2K-user] [CP2K:12198] Re: Potential for 6-31g* and HYB_GGA_ functional

SUBHASISH MALLICK 2016r... at mnit.ac.in
Wed Sep 11 12:31:43 UTC 2019

Dear Vladimir,

Thanks for your reply, sir. Can you please help me in regard to optimize a
pseudopotential corresponding to wb97xd functional and DZVP basis?

Best regards,


On Tue, Sep 10, 2019 at 7:21 PM Vladimir Rybkin <rybk... at gmail.com> wrote:

> Dear Subhasish,
> to use a standard quantum chemistry basis (here, 6-31G*) one has to
> perform an all-electron calculation, i.e. you do not need a
> pseudopotential. This is possible within GAPW framework with POTENTIAL ALL
> in the &KIND section.
> Yours,
> Vladimir
> четверг, 5 сентября 2019 г., 8:46:08 UTC+2 пользователь SUBHASISH MALLICK
> написал:
>> I am a new user of cp2k. Can you please suggest what would be the most
>> suitable potential  for XC_HYB_GGA_XC_WB97X_D functional with 631g* basis
>> set. Is there any suggestion for SCF convergence problem?
>> Regards,
>> Subhasish
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