Dear all, I intend to apply Us on two orbitals at the same atom, so how to set input files (case.inorb and case.indm)
case.inorb --------------------------------------------------------------------------------------------------------------------- 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 2 L1 L2 iatom nlorb, lorb 3 2 L1 L2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM U1_L1_atom1 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 U2_L2_atom1 0.00 U1_L1_atom3 0.00 U J U2_L2_atom3 0.00 --------------------------------------------------------------------------------------------------------------------- case.indm --------------------------------------------------------------------------------------------------------------------- -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 2 L1 L2 index of 1st atom, number of L's, L1 3 2 L1 L2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index ---------------------------------------------------------------------------------------------------------------------- am I right? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110918/cd08f671/attachment.htm>