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Charge transfer multiplet (CTM) theory is a computationally undemanding andhighly mature method for simulating the soft X-ray spectra of first-rowtransition metal complexes. However, CTM theory has seldom been applied to thesimulation of excited state spectra. In this article, we extend the CTM4XASsoftware package to simulate M2,3- and L2,3-edge spectra of excited states offirst-row transition metals and to interpret CTM eigenfunctions in terms ofRussell-Saunders term symbols. We use these new programs to reinterpret therecently reported excited state M2,3-edge difference spectra of photogeneratedferrocenium cations and propose alternative assignments for the electronicstate of the photogenerated ferrocenium cations supported by CTM theorysimulations. We also use these new programs to model the L2,3-edge spectra ofFeII compounds during nuclear relaxation following photoinduced spin crossover,and propose spectroscopic signatures for their vibrationally hot states

Improved Charge Transfer Multiplet Method to Simulate M- and L-Edge X-ray Absorption Spectra of Metal-Centered Excited States