Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2011

Journal or Book Title

Journal of Chemical Physics

Volume

135

First Page

1

Last Page

11

DOI

10.1063/1.3609756

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.

Comments

The following article appeared in Journal of Chemical Physics 135 (2011): 044101, and may be found at doi:10.1063/1.3609756.

Rights

Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS