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We describe an ab initio approach to simulate L-edge X-ray absorption (XAS)and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We modelthe strongly correlated electronic structure within a restricted active spaceand employ a correction vector formulation instead of sum-over-statesexpressions for the spectra, thus eliminating the need to calculate a largenumber of intermediate and final electronic states. We present benchmarksimulations of the XAS and RIXS spectra of the iron complexes [FeCl4]^{-1/-2}and [Fe(SCH3)4]^{-1/-2} and interpret the spectra by deconvolving thecorrection vectors. Our approach represents a step towards simulating the X-rayspectroscopies of larger metal cluster systems that play a pivotal role inbiology.

An ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters