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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Electronic Structure - Methods

Publication Details

  • Authors: S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 216
  • Year: 2015
  • Journal: J. Chem. Theory Comput.

Full Citation

S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi , Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, J. Chem. Theory Comput., 2015, 11, 3643–3649. DOI: 10.1021/acs.jctc.5b00456