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Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

Electronic Structure - Modeling Properties

Publication Details

  • Authors: G. D. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 418
  • Year: 2022
  • Journal: J. Phys. Chem. A
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Full Citation

G. D. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings, J. Phys. Chem. A, 2022, 126, 3957–3963. DOI: 10.1021/acs.jpca.2c02347