CP2K Basis Set Error
ecot... at gmail.com
Fri Nov 11 17:18:13 CET 2016
I am an undergraduate student in Nashville, TN. My professor has had me
experimenting with CP2K and building molecules with it. We have been
running Quickstep to do energy calculations. We successfully ran it on
Si8, CO2, and N2. He has asked me to run quickstep on a copper nitrogen
complex. I cannot find a basis set for the copper that works. I was
wondering if anyone has any suggestions? I am not very experienced with
developing so I am unsure how to create a basis set to use.
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