What basis set for GAPW calculations?
Marcella Iannuzzi
marci... at gmail.com
Sun Jun 10 07:51:07 UTC 2018
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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