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Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

✍ Scribed by Dieter Cremer

Book ID
112232704
Publisher
Wiley (John Wiley & Sons)
Year
2011
Tongue
English
Weight
356 KB
Volume
1
Category
Article
ISSN
1759-0876

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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

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Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller–Plesset perturbation theory level based on the quasi-energy derivative method
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We extended the dynamic response theory in the Møller᎐Plesset Ž . Ž . perturbation theory MPPT based on the quasi-energy derivative QED method for closed-shell systems to that for open-shell systems. In this study we perform the Ž . calculations of frequency-dependent polarizabilities ␣ y; for nonde