✦ LIBER ✦
A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)
✍ Scribed by Joseph J.W. McDouall; Kathryn Peasley; Michael A. Robb
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 681 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
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 reference Hamiltonian) reference space. Thus the reference CI expansion corresponds to orthogonalvalence bond. The effkiency of the method is illustrated for two molecules (CH2 3B, 'A, :H20 r,, 1.5r,, 2r,) and the Be atom, where full CI results are available.