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.
现有的多种 EDA 方法,包括课题组之前发展的GKS-EDA(BS)方法,无法均衡考虑各种自旋态自旋污染对相互作用分析的影响。基于此,课题组发展了研究自由基相互作用的新方法GKS-EDA(CU),文章发表在J. Phys. Chem. A, 2024, 128 (49), 10680-10688 (doi: 10.1021/acs.jpca.4c04763) 上。目前XACS云计算平台已经支持GKS-EDA(CU)的计算。
It plays a significant role in enhancing our understanding of various chemical phenomena.
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。