XEDA
Xiamen Energy Decomposition Analysis (XEDA) is a general use and multipurpose energy decomposition analysis (EDA) program. It implements the LMO-EDA and GKS-EDA methods and their extensions. XEDA provides an analysis platform for quantum chemistry calculation to understand molecular interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations, and thus can be applied to very large molecular systems.
JPCA: QM/MM-Based Energy Decomposition Analysis Method for Large Systems
It plays a significant role in enhancing our understanding of various chemical phenomena.
JPCA：基于QM/MM的大分子体系能量分解分析方法
最近，苏培峰课题组将QM/MM方法与GKS-EDA相结合，提出了GKS-EDA(QM/MM)，用于大分子体系的相互作用，工作发表在J. Phys. Chem. A。
Inorg. Chem. : Application of chemical bond analysis in lithium-sulfur batteries design
New example on the application of XACS showcases the study of Wang Changwei from Shaanxi Normal University and Mo Yirong from the University of North Carolina at Greensboro.