Gaussian-3 theory using reduced Moller-Plesset order

A variation of Gaussian-3 (G3) theory is presented in which the basis set e xtensions are obtained at the second-order Moller-Plesset level. This metho d, referred to as G3(MP2) theory, is assessed on 299 energies from the G2/9 7 test set [J. Chem. Phys. 109, 42 (1998)]. The average absolute deviation from experiment of G3(MP2) theory for the 299 energies is 1.30 kcal/mol and for the subset of 148 neutral enthalpies it is 1.18 kcal/mol. This is a si gnificant improvement over the related G2(MP2) theory [J. Chem. Phys. 98, 1 293 (1993)], which has an average absolute deviation of 1.89 kcal/mol for a ll 299 energies and 2.03 kcal/mol for the 148 neutral enthalpies. The corre sponding average absolute deviations for full G3 theory are 1.01 and 0.94 k cal/mol, respectively. The new method provides significant savings in compu tational time compared to G3 theory and, also, G2(MP2) theory. (C) 1999 Ame rican Institute of Physics. [S0021-9606(99)30309-3].