Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-HB Datasets for Noncovalent Interactions.

Abstract

AbstractThe interacting quantum atoms (IQA) method can assess, systematically and in great detail, the strength and physics of both covalent and noncovalent interactions. The lack of a pair density in density functional theory (DFT), which precludes the direct IQA decomposition of the characteristic exchange–correlation energy, has been recently overcome by means of a scaling technique, which can largely expand the applicability of the method. To better assess the utility of the augmented IQA methodology to derive quantum chemical decompositions at the atomic and molecular levels, we report the results of Hartree–Fock (HF) and DFT calculations on the complexes included in the S66 and the ionic H‐bond databases of benchmark geometry and binding energies. For all structures, we perform single‐point and geometry optimizations using HF and selected DFT methods with triple‐ζ basis sets followed by full IQA calculations. Pairwise dispersion energies are accounted for by the D3 method. We ana

Evelio Francisco Miguélez

Associate Professor

Associate Professor of Physical Chemistry at the University of Oviedo. Expert in the development and application of quantum chemical topology methods, IQA analysis, and electron correlation descriptors.