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