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

International audienceA 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