[CPMD-list] Spin states of Fe3+

[Robert fiske]

We are trying to calculate the sextet and the doublet states of Fe3+ (heme 
group).  In the beginning of the output file for a kohn-sham energies run, 
the number of occupied alpha and beta orbitals shows that there are 5 
unpaired electrons for the sextet and 1 for the doublet.  However the output 
at the end of the run ("EIGENVALUES(EV) AND OCCUPATION:") shows 1 unpaired 
electrons for both sextet and doublet.  Am I misinterpreting the meaning of 
this output, or are we doing something wrong in the calculation?


Thank you for your time and any assistance you can provide

Robert Fiske
Gogonea Group
Cleveland State University

_________________________________________________________________
Get in the mood for Valentine's Day. View photos, recipes and more on your 
Live.com page. 
http://www.live.com/?addTemplate=ValentinesDay&ocid=T001MSN30A0701