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

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Authors: Liam Wilbraham, Pragya Verma, Donald G. Truhlar, Laura Gagliardi, Ilaria Ciofini

Journal title: The Journal of Physical Chemistry Letters

Journal number: 8/9

Journal publisher: American Chemical Society

Published year: 2017

Published pages: 2026-2030

DOI identifier: 10.1021/acs.jpclett.7b00570

ISSN: 1948-7185