Hi, Alexander Vozny The number of total spin is S or 2S+1 ? I always use the S(one electron 0.5).... You mean when there is one electron, the number of total spin is 1 not 0.5?
2010/2/16 Alexander Vozny <ovoz...@gmail.com> > you should do like this.calculate the totalspin yourself . >> FixSpin .true. >> TotalSpin 0.5 >> > > > I think it should be > TotalSpin 1 (and 0 in a second calculation) > since it is given in units of 1/2. > > (Alternatively DM.InitSpinAF true (and false in another calculation) might > work) >
