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Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?

Electronic Structure - Modeling Properties

Publication Details

  • Authors: R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi
  • Publication Number: 216
  • Year: 2015
  • Journal: J. Chem. Theory Comput.
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Full Citation

R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?, J. Chem. Theory Comput., 2015, 11, 4093–4101. DOI: 10.1021/acs.inorgchem.5b01163