[molpro-user] about mcscf active orbitals
lxj_78 at msn.com
Thu Dec 30 01:30:20 GMT 2004
we have at most 16 active orbitals cause we use a 32-bit processor.
Unfortunately we have to deal with a system having 39 electrons. how can we
choose important orbitals as active space?
I'd ever so much obliged to any one of you if you can answer me .
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