What basis set for GAPW calculations?

[Dawid das]

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
>>>
>>
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