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.

中文翻译：

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XEDA，一种快速且多用途的能量分解分析程序

引入了称为 XEDA 的快速多用途能量分解分析 (EDA) 程序，用于定量分析分子间相互作用。该程序包含一系列变分 EDA 方法，包括 LMO-EDA、GKS-EDA 及其扩展，用于分析各种环境中的非共价相互作用和强化学键。XEDA 非常高效，具有类似的单点能量计算的计算缩放。其效率和通用性通过一系列测试实例得到验证，包括范德华相互作用、氢键、自由基-自由基相互作用和强共价键。