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厦门大学苏培峰教授团队：研究自由基相互作用的能量分解分析新方法
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。
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。