Hello,
In the xspectra calculation, the option 'cut_occ_states=.false.' will include the occupied states in XAS. Why should one consider occupied states in absorption spectra because the transitions are only to empty states. Or have understood it wrong? ?-Niharika Joshi (Project student, Indian Institute of Science Education and Research, Pune, India) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120124/bccced8d/attachment.htm
