It seems that your message is incomplete. However, I am surprized to see nlorb = 5!
If you are interested in "d" orbitals, nlorb should be 2, and if it is "f" orbitals, nlorb should be 3. Best Regards Xavier On 04/18/2012 09:26 AM, Madhav Ghimire wrote: > > Dear wien2k users, > I am facing some problems in putting the value of n nlorb and > lorb as provided in userguide. > -9. Emin cutoff energy > 2 number of atoms for which density matrix is > calculated > 4 2 5 index of 1st atom, number of L's, L1 > 5 2 5 dtto for 2nd atom, repeat NATOM times > 0 0 r-index, (l,s)index > for > -- > M. P. Ghimire > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/f9be70a0/attachment.htm>
