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Gaussian‐2 theory using reduced Mo/ller–Plesset orders
- Source :
- The Journal of Chemical Physics. 98:1293-1298
- Publication Year :
- 1993
- Publisher :
- AIP Publishing, 1993.
-
Abstract
- Two variations of Gaussian‐2 (G2) theory are presented. In the first, referred to as G2 (MP2) theory, the basis‐set‐extension energy corrections are obtained at the 2nd order Mo/ller–Plesset (MP2) level and in the second, referred to as G2(MP3) theory, they are obtained at the MP3 level. The methods are tested out on the set of 125 systems used for validation of G2 theory [J. Chem Phys. 94, 7221 (1991)]. The average absolute deviation of the G2(MP2) and G2(MP3) theories from experiment are 1.58 and 1.52 kcal/mol, respectively, compared to 1.21 kcal/mol for G2 theory. The new methods provide significant savings in computational time and disk storage.
- Subjects :
- Electronic correlation
Chemistry
Gaussian
Møller–Plesset perturbation theory
General Physics and Astronomy
Bond-dissociation energy
symbols.namesake
Computational chemistry
Quantum mechanics
Gaussian function
symbols
Order (group theory)
Physical and Theoretical Chemistry
Perturbation theory
Ionization energy
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 98
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi...........d219e635c579bc87fd5146f2c1eae2ab