A structure optimization method with ionization energy constraint is developed to explore structures with specific ionization energy. The Levine‐Coe‐Martínez penalty function (J Phys Chem B 2008, 112, 405) was adopted, and the penalty function includes a predefined core‐ionization energy and inner‐shell ionization energy. For an SN2 reaction, isomerization of a platinum complex, a proton transfer reaction, and carbon monoxide adsorption on a palladium cluster, the present method was tested, and the targeted energy minima were obtained as designated by the input ionization energy. The shape of the objective function, the parameters in the penalty function, and structural changes during the optimization process were discussed. An automated parameter setting and possible problems are discussed for future direction. © 2018 Wiley Periodicals, Inc.

中文翻译：

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使用电离能将结构优化约束到特定的最小值

开发了一种具有电离能约束的结构优化方法来探索具有特定电离能的结构。采用 Levine-Coe-Martínez 惩罚函数 (J Phys Chem B 2008, 112, 405)，惩罚函数包括预定义的核电离能和内壳电离能。对于SN2反应、铂络合物的异构化、质子转移反应和钯簇上的一氧化碳吸附，本方法进行了测试，并获得了由输入电离能指定的目标能量最小值。讨论了目标函数的形状、惩罚函数中的参数以及优化过程中的结构变化。讨论了自动参数设置和可能出现的问题，以备将来使用。© 2018 Wiley Periodicals, Inc.