[CP2K-user] [CP2K:16577] Re: CP2K vs Gaussian

Najmeh Zahabi n.zahabi1995 at gmail.com
Thu Feb 10 09:46:32 UTC 2022

Thank you for your quick answer.
I greatly appreciate it if you tell me what other parameters I should 
consider in the GAPW method for calculating energy levels.


On Thursday, February 10, 2022 at 5:35:17 AM UTC+1 ma455... at gmail.com wrote:

> Hi,
> Using GAPW instead of GPW will allow you to use same all-electron basis 
> sets as Gaussian.
> Best,
> Hongyang
> 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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