aug-TZVP-GTH basis set for Ag, Au and Cu

Matthias Krack matthia... at
Thu Dec 16 08:03:04 UTC 2010


alternatively, you may just give a try to the DZVP-MOLOPT-SR-GTH basis
sets for these elements (see BASIS_MOLOPT).


On Dec 16, 5:59 am, Hanning Chen <chenh... at> wrote:
> Dear CP2K users,
>   Could someone please share the aug-TZVP-GTH basis sets for Ag, Au and Cu
> with me?
>   I found such basis sets for light atoms. e.g., H, O, C, N, in file
> "cp2k/tests/QS/GTH_BASIS_SETS", but none for transition metals. Any
> suggestions on how to build up those basis sets are particularly
> appreciated.
>   Thanks.
> Hanning Chen
> Department of Chemistry
> Northwestern University
> Evanston, IL 60208

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