CP2K Basis Set Error

Emily Cottingham 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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