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Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy

Published

Author(s)

Ines Gonzalez, Stephen L. Garrison, M Marquez, Carlos A. Gonzalez, E C. Lim

Abstract

We present a broadly applicable method or diagnostic for the appropriateness of the counterpoise correction and illustrate its value via calculations on the benzene dimer. The results also explain the fortuitous cancellation of errors that led to good results when optimizing the benzene dimer at the MP2/6-31G level of theory without the use of the counterpoise correction.
Citation
Journal of Computational Chemistry

Keywords

Ab initio, benzene dimers, BSSE, counterpoise, dispersion, MP2, van der Waals Interactions

Citation

Gonzalez, I. , Garrison, S. , Marquez, M. , Gonzalez, C. and Lim, E. (2021), Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy, Journal of Computational Chemistry (Accessed September 30, 2022)
Created October 12, 2021