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Coupled cluster with single, double, and perturbative triple excitations[CCSD(T)] has been extensively employed as the reference method in benchmarkingdifferent quantum chemistry methods. In this work, we test the accuracy ofCCSD(T) calculating ground state electric dipole moments at the extrapolatedcomplete basis set (CBS) limit. The calculated dipole moments have beencompared to an experimental dataset consisted of diatomic molecules withvarious kinds of bond natures and spin configurations. As a result, to reach asatisfactory agreement with experimental dipole moments, core-correlationsshould be included for some molecules. However, even when core-correlations areincluded, the predicted dipole moment deviates considerably from theexperimental values for molecules involving transition metal atoms.

Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species