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

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

doi:10.1063/1.479112

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

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

77 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 language	English (US)
Pages (from-to)	11679-11681
Number of pages	3
Journal	Journal of Chemical Physics
Volume	110
Issue number	24
DOIs	https://doi.org/10.1063/1.479112
State	Published - Jun 22 1999

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AU - Corchado, José C.

AU - Truhlar, Donald G.

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

Abstract

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