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

TL;DR

This paper introduces a new method combining state interaction and spin-orbit coupling within density matrix renormalization group calculations to accurately compute EPR g-tensors for complex transition metal systems.

Contribution

It develops a novel approach to calculate g-tensors from DMRG wavefunctions, enabling multireference calculations for large open-shell systems.

Findings

Successfully applied to transition metal complexes and biological models.

Demonstrates potential for accurate g-tensor predictions in multireference systems.

Enhances the capability of DMRG methods for EPR parameter calculations.

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.