[CP2K-user] [CP2K:16572] CP2K vs Gaussian

Najmeh Zahabi n.zahabi1995 at gmail.com
Wed Feb 9 16:52:23 UTC 2022


Dear experts,

I am performing DFT calculations using the QS method. Also, I did the same 
using Gaussian, but the results are different. It seems that it is because 
of the difference in the basis set. How can I remove the plane wave part of 
the basis set in CP2K?

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