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Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Electronic Structure - Methods

Publication Details

  • Authors: J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 294
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
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Full Citation

J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar, Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT, J. Chem. Theory Comput., 2018, 14, 2017–2025. DOI: 10.1021/acs.jctc.8b00032