Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5020079
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Funding
- U.S. National Science Foundation [NSF:CHE-1657286]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1657286] Funding Source: National Science Foundation
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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. Published by AIP Publishing.
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