Energy decomposition analysis (EDA) method divides total interaction energy between chemically meaningful fragments into several specified components based on electronic structure calculations. Therefore, it is capable of providing physical insights to the factors governing intermolecular interactions. EDA analysis outcome helps us to qualitatively predict the properties of an interacting molecular system that cannot be determined experimentally. Despite the rapid development over the past decades, intermolecular interactions in complex systems, which are related to variable spin states, excited states, or environment effects, are still challenging because most of the EDA schemes are designed for the single determinant based molecular orbital (MO) or density functional theory (DFT) method.<br/>In this talk, our recently developed EDA methods for complex systems, GKS-EDA(BS) and VB-EDA, will be introduced. GKS-EDA(BS) is proposed based on broken symmetry (BS) unrestricted density functional theory. It can be used for intermolecular interactions with open shell singlet (OSS) states, such as magnetic interactions, transit metal-ligand bonding, and π-π radical stacking, etc. Meanwhile, by using ab initio valence bond (VB) methods, VB-EDA is capable of analyzing various intermolecular interactions, ranging from weak noncovalent interactions to strong covalent bonds.

Energy decomposition analysis methods for complex systems

ACS Fall 2021

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