An extension of the polarizable embedding (PE) approach for the computation of perichromatic shifts within linear response theory, termed corrected PE, is presented. It covers the change in induction effects in addition to contributions from electrostatics and nonresonant excitonic coupling and thereby presents a combination of the corrected linear response and the PE method. Using this method, we analyzed the individual contributions for six different excitations from four molecules in different solvents to clarify the question, which effects should be accounted for by a polarizable solvation model? The (vertical) reference excitation energies are evaluated by the means of full quantum mechanical computations of large solute–solvent clusters. Excellent agreement is achieved when both the shift due to the change in induction and nonresonant excitonic coupling in addition to the shift due to electrostatics are accounted for.

中文翻译：

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校正后的极化嵌入：线性响应理论对归色性的感应贡献增加

提出了可极化嵌入（PE）方法的扩展，用于在线性响应理论内计算周向色移，称为校正后的PE。除了静电和非共振激子耦合的影响外，它还涵盖了感应效应的变化，从而提出了校正后的线性响应和PE方法的组合。使用这种方法，我们分析了在不同溶剂中来自四个分子的六个不同激发的个体贡献，以阐明问题，可极化溶剂化模型应解释哪些影响？（垂直）参考激发能通过大的溶质-溶剂团簇的全量子力学计算来评估。