Title

Site-Site Function and Successive Reaction Counterpoise Calculation of Basis Set Superposition Error for Proton Transfer

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

10-1995

Publisher

Elsevier

Volume

342

Issue

20

First Page

153

Last Page

159

DOI

10.1016/0166-1280(95)90107-8

Abstract

Basis set superposition error (BSSE) is computed for the hydrogen-bonded system (FH…F) by the site-site function (SSFC) and successive reaction counterpoise (SRCP) methods using a wide array of basis sets, at SCF and correlated levels up through MP4. For the complexation process the BSSE can be fairly large. However, as it is comparable in magnitude for the endpoint and midpoint of the proton transfer, the BSSE has only a very small effect upon the barrier to proton transfer for all basis sets. SSFC and SRCP results are generally similar to those obtained with the standard Boys-Bernardi scheme.

Comments

http://www.sciencedirect.com/science/article/pii/0166128095901078

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure: TheoChem.

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