DFT Broken-symmetry for molecules with multiple unpaired electrons

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12:37:55 AM PDT - Fri, May 8th 2015
Thanks! Seems this kind of [2Fe2S] cluster is a popular problem. As for the mixed valence state Fe(III)Fe(II) with a total charge of -3: would the Fe(II) subsystem be defined as charge 0 and mult -5?