MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations

Patton L. Fast, Donald G Truhlar

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156 Scopus citations

Abstract

This paper presents a multi-coefficient correlation method based on quadratic configuration interaction with .single and double excitations (MC-QCISD) and basis sets using segmented contraction and having the same exponential parameters in the s and p spaces. The results are comparable to a previous multi-coefficient correlation method based on coupled cluster theory with less efficient correlation-consistent basis sets, and they are better than a previous multi-coefficient correlation method based on Møller-Plesset fourth order perturbation theory with single, double, and quadruple excitations with correlation-consistent basis functions. The mean unsigned error per bond of the MC-QCISD method is 0.72 kcal/mol. The new method should be very efficient for computing geometries of open-shell transition states.

Original languageEnglish (US)
Pages (from-to)6111-6116
Number of pages6
JournalJournal of Physical Chemistry A
Volume104
Issue number26
DOIs
StatePublished - Jan 1 2000

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