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Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

Electronic Structure - Methods

Publication Details

  • Authors: R. K. Carlson, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 218
  • Year: 2015
  • Journal: J. Chem. Theory Comput.

Full Citation

R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–, J. Chem. Theory Comput., 2015, 11, 4077–4085. DOI: 10.1021/acs.jctc.5b00609