[Pw_forum] Occupied states in XAS
Niharika Joshi
joshiniharika20 at yahoo.in
Tue Jan 24 07:19:00 CET 2012
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)
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