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

Vladimir Rybkin rybk... at gmail.com
Tue Sep 10 13:51:15 UTC 2019

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.



четверг, 5 сентября 2019 г., 8:46:08 UTC+2 пользователь SUBHASISH MALLICK 
> 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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