Thank you all for the suggestions. I was considering doing a full hybrid functional calculation. Since the corresponding structure optimization is not implemented so far, I may postpone it until I have extra node to try it.
BTW, as Pablo mentioned in his post, a unrelaxed structure can give a really wrong results. I’m wondering whether the full hybrid function calculation in WIEN2K is valuable or not. Or maybe they can still be used in some certain systems? Best, Wenhao _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html