Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Full Citation
W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi, Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation, J. Chem. Theory Comput., 2020, 16, 2389–2399. DOI: 10.1021/acs.jctc.9b01297