Density functional theory approach to noncovalent interactions via monomer polarization and Pauli blockade.
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.
Rajchel
Łukasz
Ł
Department of Chemistry, Oakland University, Rochester, Michigan 48309-4477, USA. lrajchel@tiger.chem.uw.edu.pl
Zuchowski
Piotr S
PS
Szcześniak
Małgorzata M
MM
Chałasiński
Grzegorz
G