The performance of CCSD(T) for the calculation of dipole moments in diatomics

Liu, Xiangyue; McKemmish, Laura; Pérez-Ríos, Jesús

doi:10.1039/d2cp05060a

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The performance of CCSD(T) for the calculation of dipole moments in diatomics

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Liu, Xiangyue
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Liu, X., McKemmish, L., & Pérez-Ríos, J. (2023). The performance of CCSD(T) for the calculation of dipole moments in diatomics. Physical Chemistry Chemical Physics, 25(5), 4093-4104. doi:10.1039/d2cp05060a.

Cite as: https://hdl.handle.net/21.11116/0000-000C-9417-3

Abstract

This work analyzes the accuracy of the coupled cluster with single, double, and perturbative triple excitation [CCSD(T)] method for predicting dipole moments. In particular, we benchmark CCSD(T) predictions for the equilibrium bond length, vibrational frequency, and dipole moment versus accurate experimental data. As a result, we find that CCSD(T) leads to accurate dipole moments. However, in some cases, it disagrees with the experimental values, and the disagreement can not be satisfactorily explained via relativistic or multi-reference effects. Therefore, our results indicate that benchmark studies for energy and geometry properties do not accurately describe other electron density magnitudes.