Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure - Archive ouverte HAL
Chapitre D'ouvrage Année : 2018

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

Frédéric Gendron
Jochen Autschbach
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Résumé

A theoretical framework for the generation of natural orbitals, naturalspin orbitals, as well as orbital- and spin-magnetizations from multi-configurationalab-initio wavefunction calculations including spin-orbit coupling is presented. It isshown how these computational orbital and magnetization tools can be used to inter-pret and rationalize the magnetic properties of selected complexes containing tran-sition metals, lanthanides, and actinides.
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Dates et versions

hal-02390719 , version 1 (18-02-2020)

Identifiants

Citer

Frédéric Gendron, Hélène Bolvin, Jochen Autschbach. Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure. Organometallic Magnets, 64, pp.355-390, 2018, Topics in Organometallic Chemistry, 978-3-030-26008-8. ⟨10.1007/3418_2018_6⟩. ⟨hal-02390719⟩
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