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 He-2, Ne-2, Ar-2, NeAr, NeHF, ArHF, (H-2)(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. (C) 2002 Elsevier Science B.V. All rights reserved.