I don't understand your question. You cannot do a calculation with one electron more or less on some atom. It will come out. This is what is called ab initio.
Am 01.10.2012 18:03, schrieb mostefa djermouni: > > Dear Prof. Peter Blaha sir, > > > /I asked this quetion/ in past messages, but with no/responses/, so I' m > hopping I/have/ better luck with this message. > > I will do my calculation of LaCoO3 (Rhomb_Lattice) with Fixed Spin Moment > (FSM) in Co+3 (6 > electron in d-shell) or Co+2(7 electron in d-shell)? > > If your answer is Co+3, How can I do this with 1 electron more? > > Best regards. > > ------------------------------------------------------- > Mostefa DJERMOUNI > Modeling and Simulation in Materials Science Laboratory > University of Sidi Bel-Abbes > 22000 Sidi Bel-Abbes, Algeria > Tel: +213 795 626 105 > ------------------------------------------------------- > > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
