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

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.