XEDA, a fast and multipurpose energy decomposition analysis program.

A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is introduced for quantitative analysis of intermolecular interactions. This program contains a series of variational EDA methods, including LMO‐EDA, GKS‐EDA and their extensions, to analyze non‐covalent interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations. Its efficiency and universality are validated by a series of test examples including van der Waals interactions, hydrogen bonds, radical–radical interactions and strong covalent bonds. [ABSTRACT FROM AUTHOR]