Issue 14, 1999

Improved coefficients for the scaling all correlation and multi-coefficient correlation methods

Abstract

We have re-optimized the coefficients for ten scaling all correlation (SAC) methods, five empirical infinite basis (EIB) methods, and 18 multi-coefficient (MC) correlation methods, including the special cases of multi-coefficient SAC and multi-coefficient Gaussian-2 and Gaussian-3. The new parameterization is based on a training set of 82 atomization energies except for multi-coefficient Gaussian-2, which is restricted to H and the first period (nuclear charge ( 9) and is based on a training set of 52 atomization energies. Each method may be employed with or without including core-correlation effects, which are based on a new set of parameters optimized on a 125-molecule training set. The mean unsigned error in the atomization energies of the 82-molecule set is reduced on average by 20% when the new parameters used here are adopted.

Article information

Article type
Paper

PhysChemComm, 1999,2, 70-79

Improved coefficients for the scaling all correlation and multi-coefficient correlation methods

C. M. Tratz, P. L. Fast and D. G. Truhlar, PhysChemComm, 1999, 2, 70 DOI: 10.1039/A908207G

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