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 May 8, 2026)
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Systematic Study of Cancellation of Errors in the Benzene Dimer Interaction Energy
Published
Author(s)
Ines Gonzalez, , M Marquez, , 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
Pub Type
Journals
Keywords
Ab initio, benzene dimers, BSSE, counterpoise, dispersion, MP2, van der Waals Interactions
Citation
Issues
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Created October 12, 2021