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casscf/caspt can be informative, the number of determinants in the casscf model increases factorially with an increasing number of orbitals in the active space, leading to a practical limit of roughly electrons in orbitals. ring puckering of cyclooctatetraene and cyclohexane (an aromatic and a saturated

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pubmed , full-text archived in pubmed central . citescore ( scopus data): , which equals rank / (q ) in 'general materials science'. rapid publication: manuscripts are peer-reviewed and a first decision provided to authors approximately days after submission; acceptance to publication is undertaken

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