Describing weak interactions of biomolecules with dispersion-corrected density functional theory

This is the authors' abstract. We don't add key points for this paper.

Interaction energies of the biomolecules in the JSCH-2005 database are calculated with density functional theory using the exchange-correlation functional BLYP augmented with dispersion-corrected atom-centered potentials (DCACPs). The results are in excellent agreement with extrapolated CCSD(T) complete basis set limit references with unsigned mean errors of less than 1.6 kcal mol(-1). Geometry optimisations all reach stable configurations that are close to the MP2-optimised reference geometries.