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Generalized Møller—Plesset perturbation theory applied to general MCSCF reference wave functions

✍ Scribed by Robert B. Murphy; Richard P. Messmer


Book ID
107735291
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
555 KB
Volume
183
Category
Article
ISSN
0009-2614

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## 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