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

标题
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
作者
关键词
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出版物
Journal of Physical Chemistry Letters
Volume 8, Issue 9, Pages 2026-2030
出版商
American Chemical Society (ACS)
发表日期
2017-04-05
DOI
10.1021/acs.jpclett.7b00570

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