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.

Highlights
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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。

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JPCA: QM/MM-Based Energy Decomposition Analysis Method for Large Systems

It plays a significant role in enhancing our understanding of various chemical phenomena.

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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。