期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 24, 期 20, 页码 5173-5182出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201704014
关键词
electronic configuration; range-separated hybrid functional; spin crossover; spin-state energetics
资金
- COST action [CM1305]
We assess the performance of the optimally tuned range-separated hybrid (OT-RSH) functional approach in predicting the ground-state electronic configuration and spin-state energetics of complexes that can potentially exhibit multiple spin configurations. To that end, we investigate eight iron complexes: four spin-crossover complexes, for which reference data from other approximate density functionals are available, and four smaller complexes, for which reference ab initio data are available. We show that the spin-state energetics are mostly governed by the percentage of short-range exact exchange and are only weakly influenced by the choice of the range-separation parameter. However, the electronic structure, especially the fundamental gap, is much more sensitive to the range-separation parameter. We further find that correct prediction of the ground state in spin-crossover compounds requires a reduction in the amount of short-range exact exchange, likely owing to a larger role of static correlation.
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