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Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory

Electronic Structure - Methods

Publication Details

  • Authors: D. S. King, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 462
  • Year: 2023
  • Journal: J. Chem. Theory Comput.

Full Citation

D. S. King, D. G. Truhlar, and L. Gagliardi, Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput. 2023, 19, 8118–8128, DOI: 10.1021/acs.jctc.3c00792