Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

First Page

1

Last Page

12

DOI

10.1063/1.2185641

Abstract

A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C+H2, N+H2, and O+H2reactions.

Comments

The following article appeared in Journal of Chemical Phsyics 124, 154104, and may be found at doi:10.1063/1.2185641.

Rights

Copyright 2006 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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