Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-1999

Journal or Book Title

Journal of Chemical Physics

Volume

110

Issue

13

First Page

6154

Last Page

6157

DOI

10.1063/1.478521

Abstract

Model chemistries that employ additivity schemes have become increasingly popular within the chemical community. These approaches are predicated upon the assumption that less rigorous (and, therefore, less expensive) calculations may be combined to approximate a more accurate (and otherwise intractable) level of theory. Most of these models make some use of an empirical correction, the desirability of which is at best questionable. The present paper critically examines the importance of one such correction (the “higher-level correction”) to the most widely used additivity method (the Gaussian model). An alternative approach, which does not depend upon any sort of ad hoc empiricism, is also outlined. The current model is found to offer accuracy comparable to that of the Gaussian model.

Comments

The following article appeared in Journal of Chemical Physics 110 (1999): 6154, and may be found at doi:10.1063/1.478521.

Rights

Copyright 1999 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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