Intermolecular interactions are central to the formation of clusters, supramolecular interactions, and many aspects of the behavior of molecules in condensed phases. The relevant forces are well understood: permanent and induced electrostatics, Pauli repulsions, attractive dispersive interactions, and charge-transfer interactions. However, they are only uniquely defined at long range. Similar issues arise in understanding the chemical bond, where the components and net interaction are even larger. The purpose of this talk is to discuss several key issues associated with making a well-defined EDA based on modern electronic structure theory calculations, first for non-bonded interactions, and then for bonded interactions. The relevant theory will be discussed with an emphasis on new advances that appear to resolve many of the main formal issues. After that, a range of applications to non-bonded complexes, and a representative set of chemical bonds will be presented.

Some recent advances in energy decomposition analysis of electronic structure calculations

254th National Meeting (2017)

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