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Results tagged with casscf
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user 40
For questions about performing Complete Active Space Self Consistent Field calculations
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How many electrons and orbitals should I include in a CASSCF calculation?
I'm interested in running CASSCF calculations to get a dissociation curve for a number of systems of the form: atom-atom, atom-diatomic or diatomic-diatomic (e.g. Li+ ... O-, K+ ... O2, or N(3-) ... … Is there a way to get the right number of electrons and number of orbitals to use in CASSCF from just knowing what atoms or diatomic species are involved?
P.S. I'm using Orca. …
