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arXiv · 1711.07195

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

Elvira R. Sayfutyarova·Garnet K. -L. Chan
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Abstract

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) $g$-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute $g$-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 $g$-tensors in multireference calculations with a large number of open shells.

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Elvira R. Sayfutyarova, Garnet K. -L. Chan. 2018-07-15. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. https://doi.org/10.1063/1.5020079

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