My biggest worry here is that I have no idea how to pick up CAS space for any inocuos molecule, e.g. something that does not have well known electronic transitions as in ample small molecule examples circulating in forum. Do I look at natural orbital occupation only in this case for values between ~1.9 and ~0.2? Looking at orbital shape in a large molecule almost doesn't matter (if it's not a bond breaking situation) as it doesn;t provide any information as those orbitals will hybridize over many atoms thus straying away from awell known conceptual orbitals.
I have attached a typical molecule that of absorption/emission situation and no particular well known electronic transitions, maybe Alex or somebody else could comment on how to pick CAS space here
State averaging is also almost loosely defined. It's not very clear why/when would do state averaging...
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[ 14cyclophane.zip ]