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 g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF_3 and CuCl^(2−)_4 complexes, a [2Fe–2S] model of the active center of ferredoxins, and a Mn_4CaO_5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

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