What basis set for GAPW calculations?

Matt W mattwa... at gmail.com
Tue Jun 12 09:00:16 UTC 2018

Hi Dawid,

neither is 'more suitable', they are just different 'model chemistries' in 
the Gaussian terminology. 

If you use GAPW/6-31G*/ALL the results should be essentially those you 
would get from a standard QC package - thousands of references on the the 
accuracy of the method.

If you use GAPW/DZVP/GTH then you should get the same results as using the 
GPW method, but some terms are calculated differently. You can use a lower 
cutoff, but there may be an overhead from the atom centred calculations...


On Sunday, June 10, 2018 at 10:11:18 AM UTC+1, Dawid das wrote:
> Dear All,
> So, what is more suitable for GAPW? Using 6-31G* and potential ALL or 
> DZVP-GTH (or other basis set
> from this family) and GTH-BLYP-q potential? 
> Best wishes,
> Dawid Grabarek
> W dniu niedziela, 10 czerwca 2018 09:54:58 UTC+2 użytkownik Dawid das 
> napisał:
>> Dear Marcella,
>> Thank you for your answer.
>> Best wishes,
>> Dawid Grabarek
>> W dniu niedziela, 10 czerwca 2018 09:51:08 UTC+2 użytkownik Marcella 
>> Iannuzzi napisał:
>>> Dear Dawid
>>> with GAPW you can use all electron basis sets together with potential ALL
>>> Regards
>>> Marcella
>>> On Sunday, June 10, 2018 at 9:15:46 AM UTC+2, Dawid das wrote:
>>>> Dear CP2K Users,
>>>> As in the topic my question is what basis sets can I use for BLYP/GAPW 
>>>> calculations? Since this is augmented
>>>> GPW approach, can I use only "allelectron"  basis sets that I can find 
>>>> in *BASIS_SET* files?
>>>> Best wishes,
>>>> Dawid Grabarek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180612/122e34ed/attachment.htm>

More information about the CP2K-user mailing list