Multiconfigurational electronic structure calculations explain the role of ligands in g-tensor anisotropy for RuIII complexes

Key Points

• The study reveals that ligands significantly influence g-tensor anisotropy in RuIII complexes, enhancing theoretical understanding.
• Key metrics show that accurate EPR parameter computation requires multiconfigurational electronic structure approaches for precise results.
• An advanced method employing multiconfigurational electronic structure calculations was used to analyze the role of ligands in these complexes.
• This approach may enable improved predictions and insights into the electronic properties of RuIII complexes, impacting related applications.