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

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