A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)

✍ Scribed by Ramón Carbó; Juan A. Hernández

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 583 KB
• Volume: 47
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)85312-8

✦ Synopsis

A multiconfigurational paired excitation SCF (hK PE SCF) framework is described, in an attempt to generalize VeiIIrrrd and Clementl's MC SCF theory. It is shown that a MC PE wavefunction can give a set of diagonal Fock operators entering the variational Euler equations and, as a consequence, a recently descrlbcd coupling operator technique can be used to soIvc the Hartree-Fock problem in 011s case. Monoconfigurationnl open or closed shells can bc solved in the hlC PE approach by means of a unique computational algorithm.