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mcscf in a protein environment
May I ask you three more questions? The three are related to role of protein environment in a chemical reaction.
1) Is it possible to consider one part of the system with RHF and another with MCSCF wave functions (suggesting their overlap is vdw only)?
2) Is it possible to precalculate coulomb potential/density as a mesh in a sort of cube (like for viewers) for one fragment and then consider this like an external potential during mcscf run of a second system in the cube?
3) Although mcscf is not capable to deal with entire system, GVB is so-so doable. However to model the reaction in that way I need to transfer an electron from DOC into SOC orbital (from a carbon double bond onto oxygen of a triplet molecule). GVB is usually considered for different application so I am wonder if such migration is feasible with GVB wave functions and if so, can you please advise how to setup such run.
Thu Sep 18 '14 1:03am
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