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Re: more convenient flip-spin initial guess

Alex Granovsky
gran@classic.chem.msu.su


Dear Richard,

unfortunately there are no better way at moment.
The reason is that one needs to know pretty good
approximation to converged (and then localized)
orbitals to do this fully automatically.

Regards,
Alex Granovsky


On Wed Jul 7 '10 0:57am, Richard wrote
--------------------------------------
>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.

>Thanks

>Richard


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