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We assess the performance of different protocols for simulating excited-stateX-ray absorption spectra. We consider three different protocols based onequation-of-motion coupled-cluster singles and doubles, two of them combinedwith the maximum overlap method. The three protocols differ in the choice of areference configuration used to compute target states. Maximum-overlap-methodtime-dependent density functional theory is also considered. The performance ofthe different approaches is illustrated using uracil, thymine, andacetylacetone as benchmark systems. The results provide guidance for selectingan electronic structure method for modeling time-resolved X-ray absorptionspectroscopy.

An Assessment of Different Electronic Structure Approaches for Modeling Time-Resolved X-ray Absorption Spectroscopy