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.

Automated summary

XEDA is a fast and multipurpose energy decomposition analysis program for quantitative analysis of intermolecular interactions. It is highly efficient and universally applicable, as demonstrated by a series of test examples including van der Waals interactions, hydrogen bonds, radical-radical interactions, and strong covalent bonds.