[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
>
> --
>
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
>
>
>   




More information about the CP2K-user mailing list