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.
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Research Article| February 15 2000
Multilevel geometry optimization
Jocelyn M. Rodgers;
Patton L. Fast;
Jocelyn M. Rodgers, Patton L. Fast, Donald G. Truhlar; Multilevel geometry optimization. J. Chem. Phys. 15 February 2000; 112 (7): 3141–3147. https://doi.org/10.1063/1.480899
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