We assess the performance of different protocols for simulating excited-state x-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the maximum overlap method. The three protocols differ in the choice of a reference configuration used to compute target states. Maximum-overlap-method time-dependent density functional theory is also considered. The performance of the different approaches is illustrated using uracil, thymine, and acetylacetone as benchmark systems. The results provide guidance for selecting an electronic structure method for modeling time-resolved x-ray absorption spectroscopy.

中文翻译：

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评估用于时间分辨X射线吸收光谱的不同电子结构方法的评估

我们评估模拟激发态X射线吸收光谱的不同协议的性能。我们考虑基于运动方程耦合群集单打和双打的三种不同协议，其中两种与最大重叠方法结合使用。三种协议在用于计算目标状态的参考配置的选择上有所不同。还考虑了最大重叠法随时间变化的密度泛函理论。使用尿嘧啶，胸腺嘧啶和乙酰丙酮作为基准系统说明了不同方法的性能。结果为选择用于建模时间分辨x射线吸收光谱的电子结构方法提供了指导。