Hello again I have found in the literature that the spin state configuration is like the magnetic configuration. So we have to make 2 calculations: one for the high spin configuration and another one for the low spin configuration and we look after for the configuration more energetically stable.
I want to know if the things are so in the wien2k code or it behaves differently and can determine alone which spin state is the more energetically stable. Best regards
_______________________________________________ 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
