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Re: Geometry optimization problem with MCSCF with ECP in C3 symmetry.

Pedro Silva
pedros@ufp.edu.pt


I do not think you should force symmetry or use ROHF for Fe-S clusters, due to the presence of anti-ferromagnetic coupling between the two up spins in two Fe3+ ions and the down spin on the third Fe3+.
I have posted detailed suggestions on http://biochemicalmatters.blogspot.pt/2014/04/gamess-us-frequently-asked-questions.html


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