[CP2K-user] [CP2K:16574] Re: CP2K vs Gaussian

ma455...@gmail.com ma455173220 at gmail.com
Thu Feb 10 04:35:17 UTC 2022


Using GAPW instead of GPW will allow you to use same all-electron basis 
sets as Gaussian.


在2022年2月10日星期四 UTC+11 03:52:24<n.zaha... at gmail.com> 写道:

> 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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