State‐of‐the‐art computations of dipole moments using analytic gradients of high‐level density‐fitted coupled‐cluster methods with focal‐point approximations,Journal of Computational Chemistry

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State‐of‐the‐art computations of dipole moments using analytic gradients of high‐level density‐fitted coupled‐cluster methods with focal‐point approximations
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-12-14 , DOI: 10.1002/jcc.26126
Uğur Bozkaya ₁ , Emine Soydaş ₁ , Bahar Filiz ₁

Affiliation

Using the analytic derivatives approach, dipole moments of high‐level density‐fitted coupled‐cluster (CC) methods, such as coupled‐cluster singles and doubles (CCSD), and coupled‐cluster singles and doubles with perturbative triples [CCSD(T)], are presented. To obtain the high accuracy results, the computed dipole moments are extrapolated to the complete basis set (CBS) limits applying focal‐point approximations. Dipole moments of the CC methods considered are compared with the experimental gas‐phase values, as well as with the common DFT functionals, such as B3LYP, BP86, M06‐2X, and BLYP. For all test sets considered, the CCSD(T) method provides substantial improvements over Hartree–Fock (HF), by 0.076–0.213 D, and its mean absolute errors are lower than 0.06 D. Furthermore, our results indicate that even though the performances of the common DFT functionals considered are significantly better than that of HF, their results are not comparable with the CC methods. Our results demonstrate that the CCSD(T)/CBS level of theory provides highly‐accurate dipole moments, and its quality approaching the experimental results. © 2019 Wiley Periodicals, Inc.

中文翻译：

使用具有焦点近似的高级密度拟合耦合簇方法的解析梯度计算偶极矩的最新技术

使用解析导数方法，高级密度拟合耦合簇 (CC) 方法的偶极矩，例如耦合簇单打和双打 (CCSD)，以及具有微扰三元组的耦合簇单打和双打 [CCSD(T) ]，介绍。为了获得高精度结果，计算的偶极矩外推到完整基组 (CBS) 限制应用焦点近似。将所考虑的 CC 方法的偶极矩与实验气相值以及常见的 DFT 泛函（如 B3LYP、BP86、M06-2X 和 BLYP）进行比较。对于所有考虑的测试集，CCSD(T) 方法比 Hartree-Fock (HF) 提供了 0.076-0.213 D 的实质性改进，并且其平均绝对误差低于 0.06 D。此外，我们的结果表明，尽管所考虑的常见 DFT 泛函的性能明显优于 HF，但它们的结果与 CC 方法不可比。我们的结果表明，CCSD(T)/CBS 理论水平提供了高精度的偶极矩，其质量接近实验结果。© 2019 威利期刊公司。

更新日期：2019-12-14

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