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Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

Electronic Structure - Methods Machine Learning

Publication Details

  • Authors: W. Jeong, C. A. Gaggioli, and L. Gagliardi
  • Publication Number: 407
  • Year: 2021
  • Journal: J. Chem. Theory Comput.

Full Citation

W. Jeong, C. A. Gaggioli, and L. Gagliardi, Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons, J. Chem. Theory Comput.2021, 17, 17518–7530. DOI: 10.1021/acs.jctc.1c00769