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Density functional theory calculation of the Renner–Teller effect in NCO: Preliminary assessment of exact exchange energy on the accuracy of the Renner coefficient
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2021-08-21 , DOI: 10.1002/qua.26804 David O. Kashinski 1 , Tyler J. Radziewicz 1 , Matthew G. Suarez 2 , Constantine C. Stephens 2 , Edward F. C. Byrd 3
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2021-08-21 , DOI: 10.1002/qua.26804 David O. Kashinski 1 , Tyler J. Radziewicz 1 , Matthew G. Suarez 2 , Constantine C. Stephens 2 , Edward F. C. Byrd 3
Affiliation
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Assessment of DFT methods through analysis of the Renner–Teller effect (RTE) in the 
state of the NCO radical was completed. Our results suggest that the amount of exact exchange at long range is important for an accurate description of the RTE in NCO. DFT functionals from the B3LYP, PBE, TPSS, M06, and M11 families with standard Correlation Consistent, 6-311G split valence family, as well as Sadlej, and Sapporo polarized triple-ζ basis sets were assessed. Our Renner coefficients are compared with previously published theoretical and experimental results to characterize the overall accuracy of various functional/basis set combinations in determining the RTE splitting in the 
(bending) modes of 
. We suggest that this method of analysis can be extended to other systems, serve as an accuracy metric when selecting a functional, and provide a means to create training sets for machine learning in computational molecular physics applications.
中文翻译：
NCO中Renner-Teller效应的密度泛函理论计算：精确交换能量对Renner系数准确性的初步评估
通过对 NCO 自由基状态下的Renner-Teller 效应 (RTE) 的分析，完成了对 DFT 方法的评估。我们的结果表明，远程精确交换的数量对于准确描述 NCO 中的 RTE 很重要。评估了来自 B3LYP、PBE、TPSS、M06 和 M11 系列的 DFT 泛函，具有标准相关一致性、6-311G 分裂价族以及 Sadlej 和 Sapporo 极化三ζ基组。我们的 Renner 系数与之前发表的理论和实验结果进行比较，以表征各种功能/基组组合在确定 RTE 分裂（弯曲）模式中的整体准确性. 我们建议这种分析方法可以扩展到其他系统，在选择函数时作为准确度度量，并提供一种方法来为计算分子物理应用中的机器学习创建训练集。
更新日期：2021-10-19
state of the NCO radical was completed. Our results suggest that the amount of exact exchange at long range is important for an accurate description of the RTE in NCO. DFT functionals from the B3LYP, PBE, TPSS, M06, and M11 families with standard Correlation Consistent, 6-311G split valence family, as well as Sadlej, and Sapporo polarized triple-ζ basis sets were assessed. Our Renner coefficients are compared with previously published theoretical and experimental results to characterize the overall accuracy of various functional/basis set combinations in determining the RTE splitting in the (bending) modes of . We suggest that this method of analysis can be extended to other systems, serve as an accuracy metric when selecting a functional, and provide a means to create training sets for machine learning in computational molecular physics applications.
中文翻译：
NCO中Renner-Teller效应的密度泛函理论计算：精确交换能量对Renner系数准确性的初步评估
通过
对 NCO 自由基状态下的Renner-Teller 效应 (RTE) 的分析，完成了对 DFT 方法的评估。我们的结果表明，远程精确交换的数量对于准确描述 NCO 中的 RTE 很重要。评估了来自 B3LYP、PBE、TPSS、M06 和 M11 系列的 DFT 泛函，具有标准相关一致性、6-311G 分裂价族以及 Sadlej 和 Sapporo 极化三ζ基组。我们的 Renner 系数与之前发表的理论和实验结果进行比较，以表征各种功能/基组组合在确定 RTE 分裂（弯曲）模式中的整体准确性. 我们建议这种分析方法可以扩展到其他系统，在选择函数时作为准确度度量，并提供一种方法来为计算分子物理应用中的机器学习创建训练集。
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