The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
Article 1999 en
Authors
PF
Patton L. Fast
MS
M. Luz Sánchez
JC
J. C. Corchado
Abstract
1 min read
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.
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