[CP2K-user] RPA/MP2 in CP2K

[Vladimir Rybkin]

Dear Katarina,

cc-TZ are correlation-consistent triple-zera quality basis sets. Normally, 
they are OK, however, sometimes one needs to go for the complete basis set 
extrapolation, e.g. for cohesion energies. In data/BASIS_RI_cc-TZ there are 
cc-TZ basis sets for O, H, Si and Al. So, I would try these first. You may 
also (and actually should) do BSSE correction. Bear in mind that 4- and 
5-zeta basis sets will make the computation much more expensive, so it may 
happen that you will not be able to run those calculations. In any case, if 
you really need the 4- and 5-zeta basis, please write again.

Yours,

Vladimir 

понедельник, 29 июля 2019 г., 17:54:59 UTC+2 пользователь katarína 
stančiaková написал:
>
> Dear all,
> I would like to perform RPA and MP2 calculations on a periodic system of 
> cca 40 atoms to get reference adsorption energy for small molecules in 
> alomunosillicates. In my system I have H, O, Al and Si atoms. Which basis 
> set would you recommend to use? I tried cc-TZ in combination with RI-TZ 
> (with GTH_POTENTIALS), however, I was wondering whether there is something 
> "better". I found a tutorial how to make better RI basis set, however, I 
> could not find bigger primary basis set. I don't have much experience with 
> these techniques, so any help would be very much appreciated!
>
> Thank you
> Kind regards,
> Katarina
>
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