[CP2K-user] RPA/MP2 in CP2K

katarína stančiaková stanc... at gmail.com
Mon Jul 29 15:54:59 CET 2019


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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