A DFT Approach to Non-Covalent Interactions via Monomer Polarization and Pauli Blockade

Łukasz Rajchel, Piotr S. Żuchowski, Małgorzata M. Szcześniak +1

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 comb…