title: Density functional theory approach to noncovalent interactions via monomer polarization and Pauli blockade.
abstract: We propose a "DFT+dispersion" treatment which avoids double counting of dispersion terms by deriving the dispersion-free density functional theory (DFT) interaction energy and combining it with DFT-based dispersion. The formalism involves self-consistent polarization of DFT monomers restrained by the exclusion principle via the Pauli-blockade technique. Any exchange-correlation potential can be used within monomers, but only the exchange operates between them. The applications to rare-gas dimers, ion-rare-gas interactions, and hydrogen bonds demonstrate that the interaction energies agree with benchmark values.
authors.affiliation: Department of Chemistry, Oakland University, Rochester, Michigan 48309-4477, USA. lrajchel@tiger.chem.uw.edu.pl
authors.forename: Łukasz
authors.initials: Ł
authors.lastname: Rajchel
authors.forename: Piotr S
authors.initials: PS
authors.lastname: Zuchowski
authors.forename: Małgorzata M
authors.initials: MM
authors.lastname: Szcześniak
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Chałasiński