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Re^2: MCSCF for a large system.


Dear Pavlo,
Thanks for the comments. Could you please share your experience with a bit more details on how to weight the states which I want to consider? Does simple 1,1,1,... work in most cases or there is a better algorithm exists?

>From my experience, run first a job using say 5 states, but putting only first in wstate array (wstate(1)=1,-0). If you see states close to your ground state, they may affect your ground state and you should consider them by putting to the wstate array. However, geometry optimization for SA-CASSCF was discussed here. Do a search.
>How it is related to the active space?
>I afraid, there is no relationship.
>Every next step during a geometry optimization uses orbitals from previous. With good starting geometry and the correct active space it should not be a problem.
>relevant part of the output file would be very informative for this case.

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