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Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure

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Organometallic Magnets

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 64))

Abstract

A theoretical framework for the generation of natural orbitals, natural spin orbitals, as well as orbital- and spin-magnetizations, from multi-configurational ab initio wavefunction calculations including spin-orbit coupling is presented. Selected case studies show how these computational orbital and magnetization tools can be used to interpret and rationalize the magnetic properties of complexes containing transition metals, lanthanides, and actinides.

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Acknowledgments

J.A. acknowledges support of his research on EPR and NMR parameters of actinide complexes, and theoretical method developments, by the U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry program, under grant DE-SC0001136.

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Authors and Affiliations

  1. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY, USA

    Frédéric Gendron & Jochen Autschbach

  2. Laboratoire de Physique et de Chimie Quantiques, Université Toulouse 3, Toulouse, France

    Hélène Bolvin

Authors
  1. Frédéric Gendron
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  2. Hélène Bolvin
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  3. Jochen Autschbach
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Corresponding author

Correspondence to Jochen Autschbach .

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Editors and Affiliations

  1. Department of Chemistry, Indian Institute of Technology, Kanpur, India

    Vadapalli Chandrasekhar

  2. Institut des Sciences Chimiques de Rennes, Equipe Organométalliques : Matériaux et Catalyse, Rennes Cedex, France

    Fabrice Pointillart

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Gendron, F., Bolvin, H., Autschbach, J. (2018). Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure. In: Chandrasekhar, V., Pointillart, F. (eds) Organometallic Magnets . Topics in Organometallic Chemistry, vol 64. Springer, Cham. https://doi.org/10.1007/3418_2018_6

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