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Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene

Electronic Structure - Methods

Publication Details

  • Authors: A. M. Sand, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 253
  • Year: 2017
  • Journal: J. Chem. Phys.
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Full Citation

A. M. Sand, D. G. Truhlar, and L. Gagliardi, Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene, J. Chem. Phys., 2017, 146, 034101. DOI: 10.1063/1.4973709