Details

Autor(en) / Beteiligte

• McDouall, Joseph J.W.
• Peasley, Kathryn
• Robb, Michael A.

Titel

A simple MC SCF perturbation theory: Orthogonal valence bond Møller-Plesset 2 (OVB MP2)

Ist Teil von

• Chemical physics letters, 1988-07, Vol.148 (2), p.183-189

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

1988

Link zum Volltext

Quelle

Elsevier Journal Backfiles on ScienceDirect (DFG Nationallizenzen)

Beschreibungen/Notizen

• A multi-reference Møller-Plesset perturbation theory - orthogonal valence bond Møller-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 orthogonal valence bond. The efficiency of the method is illustrated for two molecules (CH 2 3B 1 1A 1:H 2O r e, 1.5 r e, 2 r e) and the Be atom, where full CI results are available.