Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

4-2000

Journal or Book Title

Journal of Chemical Physics

Volume

112

Issue

13

First Page

5611

Last Page

5623

DOI

10.1063/1.481136

Abstract

The existing methods to estimate the magnitude of spin–orbit coupling for arbitrary molecules and multiconfigurational wave functions are reviewed. The form-factor method is extended from the original singlet–triplet formulation into arbitrary multiplicities. A simplified version of the mean-field method (the partial two-electron method, P2E) is formulated and tested versus the full two-electron operator on a set of representative molecules. The change of the one and two-electron spin–orbit coupling down the Periodic Table is investigated, and it is shown that the computationally much less demanding P2E method has an accuracy comparable to that of the full two-electron method.

Comments

The following article appeared in Journal of Chemical Physics 112 (2000): 5611, and may be found at doi:10.1063/1.481136.

Rights

Copyright 2000 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

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