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

The Journal of Chemical Physics
Elvira R Sayfutyarova, Garnet Kin-Lic Chan

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 TiF3 and CuCl42- complexes, a [2Fe-2S] model of the active center of ferredoxins, and a 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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Citations

Aug 3, 2019·The Journal of Chemical Physics·Š MasysJ Tamulienė
Jan 17, 2019·The Journal of Chemical Physics·Michael GlasbrennerChristian Ochsenfeld
Aug 7, 2021·Physical Chemistry Chemical Physics : PCCP·Abhishek Khedkar, Michael Roemelt
Mar 15, 2018·The Journal of Physical Chemistry Letters·Elliot J TaffetGregory D Scholes
Dec 4, 2021·Journal of Chemical Theory and Computation·Leon FreitagLeticia González

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