Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

A new approach for obtaining interacting quantum atoms-defined components of binding energy intermolecular interactions, which bypasses the use standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within functional theory framework using def2-TZVP basis have been explored. The first two, containing 53 weakly bound bimolecular associates 13 molecular clusters taken from crystal, were used in protocol refinement, third one other 20 cluster systems served as a validation reference. In addition, to verify performance proposed on an exact 2-RDM, calculations coupled formalism performed part set cc-pVTZ set. process optimization parametric model considered, role various contributions formation non-covalent interactions discussed with regard obtained trends.