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Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error

Electronic Structure - Modeling Properties

Publication Details

  • Authors: J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 279
  • Year: 2017
  • Journal: J. Phys. Chem. Lett.
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Full Citation

J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error, J. Phys. Chem. Lett., 2017, 8, 5616–5620. DOI: 10.1021/acs.jpclett.7b02705