Dear Leila, this is one problem we are working on. 3d and 5f electrons are more delocalized compared to 4f and this makes the first step - correlated electrons in the core - more difficult. On the other hand their selfinteraction is weaker and there are other ways how to get rid of it.
Pavel Novak > Dear wien2k's users, > > I am interested in the cfp software by Pavel Novak. On the unsupported > software goodies said that this software calculates crystal field > parameters in rare-earth systems. I want to know can I use it for other > systems such as 5f or d electrons? > > Thank you, > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html