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

Elvira R. Sayfutyarova, Garnet Kin Lic Chan

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

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.

Original languageEnglish (US)
Article number184103
JournalJournal of Chemical Physics
Volume148
Issue number18
DOIs
StatePublished - May 14 2018

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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