On the Question of Empirical Corrections in Ab Initio Model Chemistries

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1999-04-01
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Merrill, Grant
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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1880-present

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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.

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

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Fri Jan 01 00:00:00 UTC 1999
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