Skip to main content
View All Publications

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: 358
  • Year: 2020
  • Journal: J. Chem. Theory Comput.
visit site

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