Multilevel geometry optimization

Jocelyn M. Rodgers, Patton L. Fast, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Geometry optimization has been carried out for three test molecules using six multilevel electronic structure methods, in particular Gaussian-2, Gaussian-3, multicoefficient G2, multicoefficient G3, and two multicoefficient correlation methods based on correlation-consistent basis sets. In the Gaussian-2 and Gaussian-3 methods, various levels are added and subtracted with unit coefficients, whereas the multicoefficient Gaussian-x methods involve noninteger parameters as coefficients. The multilevel optimizations drop the average error in the geometry (averaged over the 18 cases) by a factor of about two when compared to the single most expensive component of a given multilevel calculation, and in all 18 cases the accuracy of the atomization energy for the three test molecules improves; with an average improvement of 16.7 kcal/mol.

Original languageEnglish (US)
Pages (from-to)3141-3147
Number of pages7
JournalJournal of Chemical Physics
Volume112
Issue number7
DOIs
StatePublished - Feb 15 2000

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