[Wien] How to force a particular orbital state

[Laurence Marks]

I do not believe that this is possible.

On Sun, Mar 3, 2013 at 6:10 AM, Tulika Maitra <tulika.maitra at gmail.com>wrote:

>  Dear Wien2K Users,
>
>  I was interested to know if there is a possibility in Wien2k to force a
> particular orbital state and run the scf to calculate
> the total energy. For example, if I have one d electron in eg orbitals. Is
> it possible to force this electron to occupy either
> dx2-y2 or dz2 orbital and run the scf to calculate the total energy?
>
>  As it is not clear from the manual or the mailing list, I would greatly
> appreciate if anybody can help.
>
>  Thanks & regards
>
>  Tulika Maitra
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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