Basis set of Au

Axel akoh... at gmail.com
Fri Oct 16 16:28:57 CEST 2009



On Oct 16, 5:35 am, Dong <xiand... at gmail.com> wrote:
> Hi all,
>
> I want to simulate Au ions. And I found some potential in
> GTH_POTENTIALS file, like
> Au GTH-PBE-q11
> Au GTH-PBE-q19.
> But there is no basis set for Au in the package. Does anyone have
> generated one ?

you have to look better:

[akohlmey at ws01 cp2k]$ grep -B3 ^Au tests/QS/BASIS_SET
#
# Basis set optimised wrt 'Au GTH-PBE-q11'
#
Au TZ-GTH


axel.

>
> Thanks.
>
> cheers,
> Liu


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