title: Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions.
abstract: A multi-configuration quasi-degenerate second-order perturbation method based on the occupation restricted multiple active space (ORMAS-PT/ORMAS) reference wavefunction is presented. ORMAS gives one the ability to approximate a complete active space self-consistent field (CASSCF) wavefunction using only a subset of the configurations from the CASSCF space. The essential idea behind ORMAS-PT is to use the multi-reference Møller-Plesset formalism to correct the ORMAS reference energy. A computational scheme employing direct CI methodology is presented. Several tests are presented to demonstrate the performance of the ORMAS-PT method.
authors.affiliation: Department of Chemistry, Iowa State University, Ames, Iowa 50010, USA.
authors.forename: Luke
authors.initials: L
authors.lastname: Roskop
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon