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Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory
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Dahle, Pal, Helgaker, Trygve, Jonsson, Dan and Taylor, Peter R. (Peter Robert) (2008) Second-order Moller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory. Physical Chemistry Chemical Physics, Vol.10 (No.23). pp. 3377-3382. doi:10.1039/b803577f ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b803577f
Abstract
The Gaussian-type orbital and Gaussian-type geminal (GGn) model is applied to the water molecule, at the level of second-order Moller-Plesset (MP2) theory. In GGn theory, correlation factors are attached to all doubly-occupied orbital pairs (GG0), to all doubly-occupied and singly-excited pairs (GG1), or to all orbital pairs (GG2). Optimizing the GG2 model using a weak-orthogonality functional, we obtain the current best estimate of the all-electron MP2 correlation energy of water, -361.95 mE(h). In agreement with previous observations, the GG1 model performs almost as well as the GG2 model (-361.26 mE(h)), whereas the GG0 model is poorer (-351.36 mE(h)). For the barrier to linearity of water, we obtain an MP2 correlation contribution of -463 +/- 5 cm(-1).
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QA Mathematics Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Water, Gaussian processes, Molecules, Electron configuration | ||||
Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 1463-9076 | ||||
Official Date: | 2008 | ||||
Dates: |
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Volume: | Vol.10 | ||||
Number: | No.23 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 3377-3382 | ||||
DOI: | 10.1039/b803577f | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | National Science Foundation (U.S.) (NSF), Norges forskningsråd [Norwegian Research Council], Swedish Foundation for International Cooperation in Research and Higher Education (STINT), Royal Society (Great Britain) | ||||
Grant number: | CHE-9700627 (NSF), DACI-9619020 (NSF), 125903/410 (NRC), 179568/V30 (NRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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