Title

Basis Set Superposition Error in Proton Transfer Potentials

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

8-1992

Publisher

Elsevier

Volume

196

Issue

3-4

First Page

384

Last Page

389

Abstract

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.