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首页> 外文期刊>The Journal of Chemical Physics >Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems:Noncovalent ionized dimers
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Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems:Noncovalent ionized dimers

机译：对离子化系统进行单次和两次置换的基准全配置相互作用和运动方程耦合簇模型，得出典型电荷转移系统的结果：非共价离子化二聚体

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Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems (EOM-IP-CCSD) results are presented for prototypical charge transfer species.EOM-IP-CCSD describes these doublet systems based on the closed-shell reference and thus avoids the doublet instability problem.The studied quantities are associated with the quality of the potential energy surface (PES) along the charge transfer coordinate and distribution of the charge between fragments.It is found that EOM-IP-CCSD is capable of describing accurately both the charge-localized and charge-delocalized systems,yielding accurate charge distributions and energies.This is in stark contrast with the methods based on the open-shell reference,which overlocalize the charge and produce a PES cusp when the fragments are indistinguishable.
机译：针对原型电荷转移物质，给出了具有单次和两次替代电离系统的基准全配置相互作用和运动方程耦合簇模型（EOM-IP-CCSD）的结果.EOM-IP-CCSD基于封闭的壳参考，从而避免了双重不稳定性问题。研究的数量与沿电荷转移坐标的电势能表面（PES）的质量以及片段之间电荷的分布有关。发现EOM-IP-CCSD能够准确地描述电荷局部化和电荷离域化系统，产生准确的电荷分布和能量。这与基于开壳参考的方法形成了鲜明的对比，后者在电荷转移过大的情况下产生过大的电荷并产生PES尖峰。碎片是无法区分的。

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