Dear all How can i get the equilibrium energies of the pure atomic components like Sc2CrZ compounds, so how i can get for ESc, ECr and EZ. with best regards Kalsoom -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140130/bdd81a81/attachment.htm>