Generalized Kohn-Sham energy decomposition analysis and its applications

Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interactions. The recently developed generalized Kohn-Sham EDA (GKS-EDA) can be used to examine various molecular interactions with restricted, restricted open-shell or unrestricted Kohn-Sham orbitals. It supports different density functional theory functionals, including LDA, GGA, hybrid, double hybrid, range-separated, and dispersion-corrected density functionals. GKS-EDA can be also efficiently applied for intermolecular interactions in solutions and intramolecular interactions when used in combination with an implicit solvation model and appropriate fragmentation method. GKS-EDA helps us not only to understand but also to predict the structures and properties of various interacting systems within a unified approach. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Molecular and Statistical Mechanics > Molecular Interactions Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures