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We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using densityfunctional theory (DFT) plus dynamical mean-field theory, which allows accessto observables not attainable with traditional quantum chemical or electronicstructure methods. The temperature dependent magnetic susceptibility, electronaddition and removal spectra, and total energies are calculated and compared toexperiment. We demonstrate that the proper quantitative energy differencebetween the high-spin and low-spin state, as well as reasonably accurate valuesof the magnetic susceptibility can be obtained when using realistic interactionparameters. Comparisons to DFT and DFT+U calculations demonstrate thatdynamical correlations are critical to the energetics of the low-spin state.Additionally, we elucidate the differences between DFT+U and spin densityfunctional theory (SDFT) plus U methodologies, demonstrating that DFT+U canrecover SDFT+U results for an appropriately chosen on-site exchangeinteraction.

Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)$_2$(NCS)$_2$