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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130303/07547eae/attachment.htm>
