Dear all,
I would like to calculate '3-atom Oxygen trimer' in a vaccuum cell. It is known that one Oxygen atom has '2' unpaired electrons. Does it mean that I have to set tot_magnetization=6 (from 3*2) in advance to do a scf calculation and get the correct total energy in the end.Thanks. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090709/e35392b5/attachment.htm
