[CP2K-user] [CP2K:16593] Re: CP2K vs Gaussian

[ma455...@gmail.com]

Hi Najmeh,

If you want to use all electron basis sets like Gaussian, what you need to 
change are "BASIS_SET 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_BASIS_SET>", 
"POTENTIAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_POTENTIAL>", 
and "METHOD 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD>". 
BASIS_SET using all electron basis sets, POTENTIAL using "ALL", and METHOD 
using "GAPW". I think most commonly used all electron basis sets are stored 
in "EMSL_BASIS_SETS". Of course, you can get other basis sets from 
"https://www.basissetexchange.org/" by choosing the format as CP2K. 

Some example input files can be found in the cp2k example folder, such as 
"cp2k/tests/QS/regtest-gapw".

Best,
Hongyang

在2022年2月10日星期四 UTC+11 20:46:32<n.zaha... at gmail.com> 写道：

> Hi,
> 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.
>
> Sincerely,
> Najmeh
>
> 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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