What basis set for GAPW calculations?
Dawid das
add... at googlemail.com
Sun Jun 10 07:54:58 UTC 2018
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/20180610/40ff4b02/attachment.htm>
More information about the CP2K-user
mailing list