Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re: Geometry optimization problem with MCSCF with ECP in C3 symmetry.
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
Thu Aug 11 '16 11:51pm
This message read 308 times