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more convenient flip-spin initial guess
I'm looking at some dinuclear transition metal complexes and want an easy way of generating antiferromagnetic scf solutions (n electrons up on one metal, n down on the other). At the moment I manually move localized orbitals from the high spin alpha set to the beta set, but this is rather tedious - does anyone know a better way? Adding mix=.t. to $GUESS only seems to work for low spin triplets.
Wed Jul 7 '10 0:57am
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