A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)
作者： Joseph JW McDouall , Kathryn Peasley , Michael A Robb , None
DOI: 10.1016/0009-2614(88)80296-3
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摘要: Abstract A multi-reference Moller-Plesset perturbation theory - orthogonal valence bond 2 (OVB MP2) is derived using an effective Hamiltonian formalism. The method characterized by the use of localized CAS SCF orbitals in order to achieve a quasi-degenerate (in terms one-electron reference Hamiltonian) space. Thus CI expansion corresponds bond. efficiency illustrated for two molecules (CH 3 B 1 :H O r e , 1.5 ) and Be atom, where full results are available.
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