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Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2017-11-02 , DOI: 10.1063/1.5001320
Lee M. J. Huntington 1 , Martin Krupička 2 , Frank Neese 1 , Róbert Izsák 1
Affiliation  

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.

中文翻译:

基于无限制Hartree-Fock参考的运动耦合簇理论的相似变换方程,适用于高转速开壳系统

在不受限制的Hartree-Fock(UHF)形式主义内,相似度变换的运动耦合聚类方程组方法已扩展为适用于高转速开壳系统。还已经实现了自动活动空间选择方案,从而可以以黑匣子的方式执行计算。可以看出,经典和自动活动空间选择相似性变换运动方程(STEOM)方法的性能与更昂贵的运动耦合簇单双打方程(EOM-CCSD)方法的性能差不多,用于计算激发能。双重自由基。因此,可以使用自动主动空间选择UHF STEOM方法作为UHF EOM-CCSD的可行,低比例的替代方案,以计算高转速开壳系统中的激发态。
更新日期:2017-11-07
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