Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn–Sham model

The density-functional-based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that – at a small fraction of computational costs – SAPT(DFT) can provide similar accuracies for the interaction energies as high-level wave-function based methods with extrapolations to the complete basis set limits. This accuracy is significantly higher than that of any other DFT or DFT-based approaches proposed to date.