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

no code implementations • 5 May 2022 • Chenru Duan, Adriana J. Ladera, Julian C. -L. Liu, Michael G. Taylor, Isuru R. Ariyarathna, Heather J. Kulik

We compute MR diagnostics for over 5, 000 ligands present in previously synthesized transition metal complexes in the Cambridge Structural Database (CSD).