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Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Electronic Structure - Methods Machine Learning

Publication Details

  • Authors: D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 430
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
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Full Citation

D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection, J. Chem. Theory Comput., 2022, 18, 6065–6076. DOI: 10.1021/acs.jctc.2c00630