Edward F. Valeev coauthored calculations of benzene dimer interaction energies using correlated electronic-structure methods. The study compares T-shaped and parallel-displaced minima while examining convergence toward the computational limit.
A small interaction energy can be sensitive to the treatment of electron correlation and to the available basis functions. Assessing convergence is therefore part of the physical interpretation, rather than only a numerical convenience.[ref]
Estimates of the Ab Initio Limit for π–π Interactions: The Benzene Dimer by Mutasem Omar Sinnokrot and others. Computational approach and alternative dimer minima
Portrait of Edward F. Valeev
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