The performance of CCSD(T) for the calculation of dipole moments in diatomics. Issue 5 (18th January 2023)

• Record Type: Journal Article
• Authors: Liu, Xiangyue; McKemmish, Laura; Pérez-Ríos, Jesús
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 5(2023)
• Page Start: 4093
• Page End: 4104
• Publication Date: 2023-01-18
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp05060a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Is CCSD(T) a proper standard for dipole moment calculations? 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.