On Aug 7, 2009, at 12:48 PM, ali kazempour wrote: > > Dear users > I want to know( for example number of valence electrons for > isolated Zn is 12 ) If I put nelec=11 ,which orbital become free
the HOMO > or if put nelec=13 which orbital is going to be full? the LUMO (as Prof. Pauli would suggest) > If we change the number of electron from neutral state, does it > means that we are doing charged atom calculation what else? > and we need to do some correction like makov -payne or not? I would say so ... SB > thanks a lot > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
