open-shell in DFTB?

[William]

Thanks a lot!

I have tried UKS for triplet O2 and it seemed not work.

By the way, is it possible to allow partial occupation in open-shell
calculation? Thanks!

On Oct 1, 5:10 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> have a look at
>
> cp2k/tests/DFTB/regtest-scc/test-lsd.inp
>
> for an example input
>
> regards
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
>
> On Thu, 1 Oct 2009, William wrote:
>
> > Dear all,
>
> > I am interested to try DFTB with open-shell. Is it possible to run
> > this in CP2K? I have tried UKS keyword, but it seemed that it has no
> > effect.
>
> > Best regards,
> > William- Hide quoted text -
>
> - Show quoted text -