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Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

Abstract

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) gg-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute gg-tensors for the \ce{TiF3} and \ce{CuCl4^2-} complexes, a [2Fe-2S] model of the active center of ferredoxins, and a \ce{Mn4CaO5} model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining gg-tensors in multireference calculations with a large number of open shells.Comment: 19 page

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