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Three-Body Equations and the Møller Operator Approach

✍ Scribed by Sawada, Tatsuro; Thushima, Kathuhide; Miyagawa, Kazuya

Book ID
118143554
Publisher
Institute of Pure and Applied Physics
Year
1991
Tongue
English
Weight
915 KB
Volume
86
Category
Article
ISSN
0033-068X

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Accuracy of the three-body fragment mole
Accuracy of the three-body fragment molecular orbital method applied to Møller–Plesset perturbation theory
✍ Dmitri G. Fedorov; Kazuya Ishimura; Toyokazu Ishida; Kazuo Kitaura; Peter Pulay; 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 833 KB

## Abstract The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both the two and three‐body expansions was determined for water clusters, alanine __n__‐mers (α‐helices and β‐strands) and one synthet