Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory.
In: Chemical Physics Letters, Jg. 362 (2002) ; Nr. 3,4, S. 319-325
Zeitschriftenaufsatz / Fach: Chemie
Coupled-perturbed Kohn-Sham theory was used to calc. intermol. 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 approxn. and with many-body symmetry-adapted perturbation theory. The asymptotically cor. PBE0AC exchange-correlation potential was found to yield very accurate induction and fairly accurate exchange-induction energies.