Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?
Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?
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通过密度泛函理论方法评估用于自旋跃迁现象物理描述的交换相关泛函：都一样吗？
DOI：
10.1063/1.2406067
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发表时间：
2007
期刊：
影响因子：
--
通讯作者：
H. Chermette
中科院分区：
文献类型：
--
作者：
S. Zein;S. Borshch;P. Fleurat‐Lessard;M. E. Casida;H. Chermette
本研究旨在评估当前的密度泛函在描述自旋交叉铁（II）配合物方面的情况。考虑了两种最近合成的自旋交叉配合物。使用53种最流行的具有三ζ加极化质量基组的交换 - 相关密度泛函进行了理论计算。目前的工作表明，尽管不同的密度泛函会导致自旋态之间的能隙不同，但当对能隙进行比较时，对于这两种化合物，大多数能隙是非常相似的。目前的工作表明，尽管不同的交换相关会导致自旋态之间的能隙不同，但在不同几何构型下计算的这些能隙与在给定参考几何构型下计算的能隙之间的差异令人惊讶地与泛函的选择无关。讨论了交换和相关泛函组合之间的相似性和差异的原因。
This study aims to assess present day density functionals in the description of spin crossover iron(II) complexes. Two recently synthesized spin crossover complexes were considered. Theoretical calculations were made using 53 of the most popular exchange-correlation density functionals with triple zeta plus polarization quality basis sets. The present work shows that even though different density functionals can lead to different energy gaps between spin states, most of them are very similar for these two compounds when a comparison between energy gaps is sought. The present work shows that even though different exchange correlations can lead to different energy gaps between spin states, the difference between these gaps calculated at different geometries and that calculated at a given reference geometry is surprisingly independent of the choice of functional. The reasons for the similarities and the differences among exchange and correlation functional combinations are discussed.