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Calculations using generalized valence bond based Møller–Plesset perturbation theory

✍ Scribed by Sejpal, Mihir; Messmer, Richard P.


Book ID
120689106
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
355 KB
Volume
114
Category
Article
ISSN
0021-9606

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A multi-reference Meller-Plesset perturbation theory -orthogonal valence bond Moller-Plesset 2 (OVB MP2) -is derived using an effective Hamiltonian formalism. The method is characterized by the use of localized CAS SCF orbitals in order to achieve a quasi-degenerate (in terms of the one-electron ref