Published December 1, 1975 | Version public
Journal Article Open

An equations of motion approach for open shell systems

Abstract

A straightforward scheme is developed for extending the equations of motion formalism to systems with simple open shell ground states. Equations for open shell random phase approximation (RPA) are given for the cases of one electron outside of a closed shell in a nondegenerate molecular orbital and for the triplet ground state with two electrons outside of a closed shell in degenerate molecular orbitals. Applications to other open shells and extension of the open shell EOM to higher orders are both straightforward. Results for the open shell RPA for lithium atom and oxygen molecule are given.

Additional Information

Copyright © 1975 American Institute of Physics. (Received 8 January 1975) Supported by a grant from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5034.

Files

YEAjcp75.pdf

Files (758.8 kB)

Name Size Download all
md5:830171f7a882aed491b66690a4b7e3bf
758.8 kB Preview Download

Additional details

Identifiers

Eprint ID
10640
Resolver ID
CaltechAUTHORS:YEAjcp75

Dates

Created
2008-05-22
Created from EPrint's datestamp field
Updated
2021-11-08
Created from EPrint's last_modified field