[CP2K:2322] open-shell in DFTB?

Juerg Hutter hut... at pci.uzh.ch
Thu Oct 1 11:10:33 CEST 2009


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
> >
>



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