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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130303/b773feed/attachment.htm>
