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Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost

Catalysis Electronic Structure - Modeling Properties

Publication Details

  • Authors: L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini
  • Publication Number: 265
  • Year: 2017
  • Journal: J. Phys. Chem. Lett.

Full Citation

L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost, J. Phys. Chem. Lett., 2017, 8, 2026–2030. DOI: 10.1021/acs.jpclett.7b00570