The Chemical Review by Stefan Grimme, Andreas Hansen, Gerit Brandenburg, and Christoph Bannwarth on “Dispersion-Corrected Mean-Field Electronic Structure Methods” just appeared online.
We describe how effective mean field theories can be combined with corrections for London dispersion interactions. The article gives an historical overview, provides a theoretical background on all modern correction schemes, shows a collection of comprehensive benchmarks, and highlights a few typical applications. We conclude that “Various approaches yield long-range dispersion energies with a typical relative error of 5%. For many chemical problems, this accuracy is higher compared to that of the underlying mean-field method (i.e., a typical semilocal (hybrid) functional like B3LYP).”
The article is made open access via the ACS AuthorChoice, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. [get pdf version]
