Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interactions. The recently developed generalized Kohn‐Sham EDA (GKS‐EDA) can be used to examine various molecular interactions with restricted, restricted open‐shell or unrestricted Kohn‐Sham orbitals. It supports different density functional theory functionals, including LDA, GGA, hybrid, double hybrid, range‐separated, and dispersion‐corrected density functionals. GKS‐EDA can be also efficiently applied for intermolecular interactions in solutions and intramolecular interactions when used in combination with an implicit solvation model and appropriate fragmentation method. GKS‐EDA helps us not only to understand but also to predict the structures and properties of various interacting systems within a unified approach.

中文翻译：

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广义Kohn-Sham能量分解分析及其应用

能量分解分析（EDA）方法弥补了电子结构计算与分子相互作用的概念解释之间的空白。最近开发的广义Kohn-Sham EDA（GKS-EDA）可用于检查具有受限，受限开壳或不受限制的Kohn-Sham轨道的各种分子相互作用。它支持不同的密度泛函理论功能，包括LDA，GGA，混合，双重混合，范围分隔和色散校正的密度泛函。与隐式溶剂化模型和适当的裂解方法结合使用时，GKS‐EDA还可以有效地用于溶液中的分子间相互作用和分子内相互作用。