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) $g$-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.

arXiv comment19 pages

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Cited by in corpus (5)

• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
• All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids
• A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group
• Calculation of molecular g-tensors by sampling spin orientations of generalised Hartree-Fock states