Gaussian-3 theory using reduced Mo/ller-Plesset order
- Chemistry and Materials Science Divisions, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
- Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974 (United States)
- Department of Chemistry, Northwestern University, Evanston, Illinois 60208 (United States)
A variation of Gaussian-3 (G3) theory is presented in which the basis set extensions are obtained at the second-order Mo/ller{endash}Plesset level. This method, referred to as G3(MP2) theory, is assessed on 299 energies from the G2/97 test set [J. Chem. Phys. {bold 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 significant improvement over the related G2(MP2) theory [J. Chem. Phys. {bold 98}, 1293 (1993)], which has an average absolute deviation of 1.89 kcal/mol for all 299 energies and 2.03 kcal/mol for the 148 neutral enthalpies. The corresponding average absolute deviations for full G3 theory are 1.01 and 0.94 kcal/mol, respectively. The new method provides significant savings in computational time compared to G3 theory and, also, G2(MP2) theory.{copyright} {ital 1999 American Institute of Physics.}
- OSTI ID:
- 321465
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 10 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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