Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces.,Journal of Chemical Theory and Computation

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Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2019-12-30 , DOI: 10.1021/acs.jctc.9b01065
Attila Tajti ₁ , Levente Tulipán ₁ , Péter G Szalay ₁

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In a recent paper of this journal ( Tajti ; ; Szalay . J. Chem. Theory Comput. 2019 , 15 , 5523 ), we have shown that failures of the CC2 method to describe Rydberg excited states as well as potential energy surfaces of certain valence excited states can be cured by spin-component scaled (SCS) versions SCS-CC2 and SOS-CC2 to a large extent. In this paper, the related and popular second-order algebraic diagrammatic construction (ADC(2)) method and its SCS variants are inspected with the previously established methodology. The results reflect the similarity of the CC2 and ADC(2) models, showing identical problems in the case of the canonical form and the same improvement when spin-component scaling is applied.

中文翻译：

自旋分量缩放ADC（2）激励能量和势能面的精度。

在该期刊的最新论文中（Tajti ;; Szalay.J.Chem.Theory Comput.2019，15，5523），我们表明CC2方法无法描述Rydberg激发态以及某些价态的势能面可以通过自旋分量缩放（SCS）版本SCS-CC2和SOS-CC2在很大程度上固化激发态。在本文中，使用先前建立的方法检查了相关的和流行的二阶代数图解构造（ADC（2））方法及其SCS变体。结果反映了CC2和ADC（2）模型的相似性，在规范形式的情况下显示了相同的问题，在应用自旋分量缩放时显示了相同的改进。

更新日期：2019-12-31

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