Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy
Ines Gonzalez, Stephen L. Garrison, M Marquez, Carlos A. Gonzalez, E C. Lim
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.
Journal of Computational Chemistry
Ab initio, benzene dimers, BSSE, counterpoise, dispersion, MP2, van der Waals Interactions
, Garrison, S.
, Marquez, M.
, Gonzalez, C.
and Lim, E.
Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy, Journal of Computational Chemistry
(Accessed October 3, 2023)