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

Machine Learning

Publication Details

  • Authors: W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi
  • Publication Number: 361
  • Year: 2020
  • Journal: J. Chem. Theory Comput.

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