The Gaussian-2 method with proper dissociation, improved accuracy, and less cost

Patton L. Fast, María Luz Sánchez, José C. Corchado, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

73 Scopus citations

Abstract

The Gaussian-2 method (G2) is modified by deleting the empirical high-level correction and instead using empirical coefficients to extrapolate to full configuration interaction and an infinite basis set. The resulting method, called multicoefficient Gaussian-2 (MCG2) is less expensive than G2 but a factor of 1.7 more accurate for molecules composed of H and first-row atoms.

Original languageEnglish (US)
Pages (from-to)11679-11681
Number of pages3
JournalJournal of Chemical Physics
Volume110
Issue number24
DOIs
StatePublished - Jun 22 1999

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