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A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

Electronic Structure - Modeling Properties

Publication Details

  • Authors: D. S. King and L. Gagliardi
  • Publication Number: 390
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
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Full Citation

D. S. King and L. Gagliardi, A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation, J. Chem. Theory Comput., 2021, 17, 2817–2831. DOI: 10.1021/acs.jctc.1c00037