[CP2K-user] RPA/MP2 in CP2K

[katarína stančiaková]

Dear Vladimir,
thank you for your reply. I applied BSSE correction and for my system I got 
BSSE error around 4kJ/mol.  The Eads I got from CP2K is around -88 kJ/mol 
while the VASP data that I have available predicts Eads for a water = -74 
kJ/mol. As I do not have much experience with RPA, I use the VASP data as a 
reference to "tune" my CP2K setup. Please, do you have some suggestion what 
can influence the accuracy (or to be the source of the discrepancy)? As an 
input I use PBE+d3 (I tried also PBE only) wavefunction optimized with the 
same basis set and I've already tested the following criteria:
EPS_DEFAULT;
EPS_SCHWARZ;
RPA_NUM_QUAD_POINTS;
SCREEN_ON_INITIAL_P;
CUTOFF RADIUS for the Coulomb potential (I use max. value, i.e. 1/2 of the 
unit cell)

Attached are my input files for both PBE-D3 pre-optimization as well for 
RPA.

Any help is really apreciated!
Thank you
Kind regards,
Katarina


Dňa utorok, 6. augusta 2019 14:51:39 UTC+2 Vladimir Rybkin napísal(-a):
>
> 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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