A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

Franklin B. Brown, Donald G. Truhlar

Research output: Contribution to journalArticle

151 Scopus citations

Abstract

We show that large-basis-set configuration interaction calculations including all single and double excitations from a complete-active-space optimized by MCSCF methods recover an approximately constant fraction of the external correlation energy. Therefore, by scaling this contribution to the energy, more accurate potential energy curves, barrier heights to chemical reactions, and potential energy surfaces can be calculated.

Original languageEnglish (US)
Pages (from-to)307-313
Number of pages7
JournalChemical Physics Letters
Volume117
Issue number4
DOIs
StatePublished - Jun 21 1985

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