Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands.

Accurate virtual high-throughput screening (VHTS) of transition metal complexes (TMCs) remains challenging due to the possibility of high multireference (MR) character that complicates property evaluation. We compute MR diagnostics for over 5,000 ligands present in previously synthesized octahedral mononuclear transition metal complexes in the Cambridge Structural Database (CSD). To accomplish this task, we introduce an iterative approach for consistent ligand charge assignment for ligands in the CSD.