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Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Electronic Structure - Methods

Publication Details

  • Authors: C. Zhou, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 330
  • Year: 2019
  • Journal: J. Phys. Chem. A

Full Citation

C. Zhou, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces, J. Phys. Chem. A, 2019, 123, 3389–3394. DOI: 10.1021/acs.jpca.8b12479