[CP2K-user] Basis set and potential recommendations: H, C, N, O, Cu

mdsimula... at gmail.com mdsimula... at gmail.com
Wed Apr 17 11:28:29 UTC 2019


Hello,

I am looking at polymer adsorption to a copper surface.  I would like to do 
single point, BSSE corrected calculations to get binding energy.  Can 
experienced CP2K users recommend accurate basis set and potential files?

Right now I am using this basis set and potential for the geometry 
optimization:

BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q#

Thanks for the help!
Stacey
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