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Basis set superposition error in proton transfer potentials

✍ Scribed by Zdzislaw Latajka; Steve Scheiner; Grzegorz Chalasinski

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 326 KB
Volume: 196
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85986-k

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✦ Synopsis

Basis set superposition error (BSSE) is computed for the H-bonded system (F-H...F)-by the Boys-Bernardi counterpoise scheme using a wide array of basis sets at both the SCF and MP2 levels. Although the BSSE can be fairly large for the complexation process, it is comparable in magnitude for the endpoint and midpoint for proton transfer. As a result, the BSSE has only a very small effect upon the barrier to proton transfer for all but the smallest of basis sets.

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