[CP2K:2456] GHOST atom with BASIS_SET
Teodoro Laino
teodor... at gmail.com
Wed Dec 9 09:14:26 UTC 2009
Hi Liu,
which part of this keyword is not fully clear?
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#desc_GHOST
if you wish, send us a more clear description that you would like to see
written on the input reference.
Teo
Liu wrote:
> Hi all,
>
> The following two settings would lead to different potential energies.
> Is it correct ? could you explain it ?
>
> &KIND H
> BASIS_SET NONE
> POTENTIAL GTH-BLYP-q1
> GHOST
> &END
>
> &KIND H
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q1
> GHOST
> &END
>
> Thanks,
> Liu
>
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