期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 3, 页码 1006-1019出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct5011483
关键词
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资金
- Spanish MICINN [PRI-PIBIN-2011-1028, CTQ2012-30751]
- Generalitat de Catalunya [2014SGR97, XRQTC]
- ICREA Academia Award for Excellence in University Research
The performance of a series of wave function and density functional theory based methods in predicting the magnetic coupling constant of a family of heterodinuclear magnetic complexes has been studied. For the former, the accuracy is similar to other simple cases involving homodinuclear complexes, the main limitation being a sufficient inclusion of dynamical correlation effects. Nevertheless, these series of calculations provide an appropriate benchmark for density functional theory based methods. Here, the usual broken symmetry approach provides a convenient framework to predict the magnetic coupling constants but requires deriving the appropriate mapping. At variance with simple dinuclear complexes, spin projection based techniques cannot recover the corresponding (approximate) spin adapted solution. Present results also show that current implementation of spin flip techniques leads to unphysical results.
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