Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory

Coupled-perturbed Kohn–Sham theory has been used to calculate intermolecular induction and exchange-induction energies for the systems He2, Ne2, Ar2, NeAr, NeHF, ArHF, (H2)2, (HF)2, and (H2O)2. The approach is potentially exact for the induction energy. For a systematic choice of exchange-correlation potentials the results of the coupled approach were compared with an uncoupled sum-over-states approximation and with many-body symmetry-adapted perturbation theory. The asymptotically corrected PBE0AC exchange-correlation potential is found to yield very accurate induction and fairly accurate exchange-induction energies.