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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
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Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals

机译：密度泛函理论可以描述多参考系统吗？卡宾和有机双自由基的研究

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Kohn-Sham (KS) density functional theory (DFT) in its present approximate form cannot be applied to electron systems with strong multi-reference character. Various ways are discussed to develop DFT for multi-reference systems. The restricted open-shell singlet (ROSS) formalism is a modification of the conventional open-shell KS formalism, which makes a reliable, but still economical treatment of open-shell singlet biradicals possible. The complete-active-space DFT (CAS-DFT) method combines an explicit treatment of multi-configurational character with the DFT treatment of dynamic electron correlation effects. Due to the flexibility in the choice of the active space, this method is in principle appropriate for all kinds of multi-reference problems. Based on sample calculations for carbenes and organic biradicals, the advantages and limitations of ROSS-DFT and CAS-DFT are discussed. Some possibilities for future improvements of DFT methods for multi-reference problems are pointed out. [References: 77]
机译：当前的近似形式的Kohn-Sham（KS）密度泛函理论（DFT）无法应用于具有强多参考特征的电子系统。讨论了开发用于多参考系统的DFT的各种方法。受限的开壳单态（ROSS）形式主义是对常规开壳KS形式主义的修改，这使得对开壳单态双自由基的可靠但经济的治疗成为可能。完全有源空间DFT（CAS-DFT）方法将对多构型特征的显式处理与对动态电子相关效应的DFT处理相结合。由于活动空间选择的灵活性，该方法原则上适用于各种多参考问题。基于对卡宾和有机双自由基的样品计算，讨论了ROSS-DFT和CAS-DFT的优缺点。指出了将来针对多参考问题改进DFT方法的一些可能性。 [参考：77]

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