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Gaussian-3 theory using reduced Mo/ller-Plesset order
Abstract
A variation of Gaussian-3 (G3) theory is presented in which the basis set extensions are obtained at the second-order Mo/ller–Plesset level. This method, referred to as G3(MP2) theory, is assessed on 299 energies from the G2/97 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 significant improvement over the related G2(MP2) theory [J. Chem. Phys. 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.
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Metadata
- Authors
- Curtiss, L. A., Redfern, P. C., Raghavachari, K., Rassolov, V., & Pople, J. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-03-08
- Volume
- 110
- Issue
- 10
- Pages
- 4703-4709
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1989761868
- Cited by
- 1,240
- References
- 0
- FWCI
- 26.94
- Type
- journal article
- Language
- en
- Open access
- closed
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- Curtiss, L. A., Redfern, P. C., Raghavachari, K., Rassolov, V., & Pople, J. A. (1999). Gaussian-3 theory using reduced Mo/ller-Plesset order. The Journal of Chemical Physics. https://doi.org/10.1063/1.478385
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