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

Frédéric Gendron , Hélène Bolvin (1) , Jochen Autschbach (2)

1 SEM - Systèmes étendus et magnétisme (LCPQ)
2 SUNY Buffalo - University at Buffalo [SUNY]

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. It is shown 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.

Domaines: Chimie théorique et/ou physique

Frédéric Gendron, Hélène Bolvin, Jochen Autschbach. Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure. Organometallic Magnets, 64, pp.355-390, 2019, Topics in Organometallic Chemistry, 978-3-030-26008-8. ⟨10.1007/3418_2018_6⟩. ⟨hal-02390719⟩