COSMOlogic GmbH & Co. KG, Burscheider Strasse 515, D-51381 Leverkusen, Germany.
J Chem Phys. 2011 Feb 14;134(6):064103. doi: 10.1063/1.3549818.
The accuracy of dipole moments calculated from wave function methods based on second-order perturbation theory is investigated in the ground and electronically excited states. Results from the approximate coupled-cluster singles-and-doubles model, CC2, Møller-Plesset perturbation theory, MP2, and the algebraic diagrammatic construction through second-order, ADC(2), are discussed together with the spin-component scaled and the scaled opposite-spin variants of these methods. The computed dipole moments show a very good correlation with data from high-resolution spectroscopy. Compared to the unscaled methods, the spin-component scaling increases the accuracy of the results and improves the robustness of the calculations. An accuracy about 0.2 to 0.1 D in the ground state and about 0.3 to 0.2 D in the electronically excited states can be achieved with these approaches.
本文研究了基于二级微扰理论的波函数方法计算偶极矩的准确性，分别在基态和电子激发态下进行了讨论。结果与近似耦合簇单双激发模型 CC2、Møller-Plesset 微扰理论 MP2 以及通过二级代数图式构造 ADC(2) 的方法进行了讨论，同时还讨论了这些方法的自旋分量标度和反自旋标度的变体。计算得到的偶极矩与高分辨率光谱数据具有很好的相关性。与非标度方法相比，自旋分量标度提高了结果的准确性，并增强了计算的稳健性。使用这些方法可以在基态中达到约 0.2 至 0.1 D 的精度，在电子激发态中达到约 0.3 至 0.2 D 的精度。
