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Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems

Electronic Structure - Methods

Publication Details

  • Authors: D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 332
  • Year: 2019
  • Journal: J. Phys. Chem. C

Full Citation

D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems, J. Phys. Chem. C, 2019, 123, 11899–11907. DOI: 10.1021/acs.jpcc.9b00222