Theoretical Chemistry Accounts

, Volume 126, Issue 1–2, pp 75–85

Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values

Regular Article

Abstract

The effect of the inclusion of counterpoise corrections (CP) on the accuracy of interaction energies has been studied for different systems accounting for (1) intermolecular interactions, (2) intramolecular interactions and (3) chemical reactions. To minimize the error associated with the method of choice, the energy calculations were performed using CCSD(T) in all the cases. The values obtained using aug-cc-pVXZ basis sets are compared to CBS-extrapolated values. It has been concluded that at least for the tested systems CP corrections systematically leads to results that differ from the CBS-extrapolated ones to a larger extension than the uncorrected ones. Accordingly, from a practical point of view, we do not recommend the inclusion of such corrections in the calculation of interaction energies, except for CBS extrapolations. The best way of dealing with basis set superposition error (BSSE) is not to use CP corrections, but to make a computational effort for increasing the basis set. This approach does not eliminate BSSE but significantly decreases it, and more importantly it proportionally decreases all the errors arising from the basis set truncation.

Keywords

Basis set superposition error (BSSE) Counterpoise correction Weak interactions Reaction barriers 

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  1. 1.Departamento de Física y Química Teórica, Facultad de QuímicaUniversidad Nacional Autónoma de MéxicoMexico DFMexico
  2. 2.Departamento de QuímicaUniversidad Autónoma Metropolitana-IztapalapaMexico DFMexico

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