[CP2K:2324] Re: open-shell in DFTB?

Juerg Hutter hut... at pci.uzh.ch
Thu Oct 1 13:26:44 CEST 2009


Hi

of course you added the Multiplicity when trying
to calculate a triplet!

I don't think partial occupation will work. Smearing
might work, but I don't know what you really want to do.
So help can only be limited.

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:

>
> 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 -
> >
>


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