Gaussian-3 theory using scaled energies

Abstract

A modification of Guassian-3 (G3) theory using multiplicative scale factors, instead of the additive higher level correction, is presented. In this method, referred to as G3S, the correlation energy is scaled by five parameters and the Hartree–Fock energy by one parameter. The six parameters are fitted to the G2/97 test set of 299 energies and the resulting mean absolute deviation from experiment is 0.99 kcal/mol compared to 1.01 kcal/mol for G3 theory. The G3S method has the advantage compared to G3 theory in that it can be used for studying potential energy surfaces where the products and reactants have a different number of paired electrons. In addition, versions of the computationally less intensive G3(MP3) and G3(MP2) methods that use scaled energies are also presented. These methods, referred to as G3S(MP3) and G3S(MP2), have mean absolute deviations of 1.16 and 1.35 kcal/mol, respectively.