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

Abstract

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 a guidance for selecting an electronic structure method for modeling time-resolved X-ray absorption spectroscopy.