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تسجيل مستخدم جديدIs CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species
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Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T) calculating ground state electric dipole moments at the extrapolated complete basis set (CBS) limit. The calculated dipole moments have been compared to an experimental dataset consisted of diatomic molecules with various kinds of bond natures and spin configurations. As a result, to reach a satisfactory agreement with experimental dipole moments, core-correlations should be included for some molecules. However, even when core-correlations are included, the predicted dipole moment deviates considerably from the experimental values for molecules involving transition metal atoms.
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