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Together with experimental data, theoretically predicted dipole momentsrepresent a valuable tool for different branches in the chemical and physicalsciences. With the diversity of levels of theory and basis sets available, areliable combination must be carefully chosen in order to achieve accuratepredictions. In a recent publication (arXiv:1709.05075 [physics.chem-ph]), Haitand Head-Gordon took a first step in this regard by providing recommendationson the best density functionals suitable for these purposes. However, noextensive study has been performed to provide recommendations on the basis setchoice. Here, we shed some light into this matter by evaluating the performanceof 38 general-purpose basis sets of single up to triple zeta-quality, whencoupled with nine different levels of theory, in the computation of dipolemoments. The calculations were performed on a data set with 114 small moleculescontaining second- and third-row elements. We based our analysis in regularisedroot mean square errors (regularised RMSE) as this procedure ensures relativeerrors for ionic species and absolute errors for species with small dipolemoment values. Our results indicate that the best compromise between accuracyand computational efficiency is achieved by performing the computations with anaugmented double zeta-quality basis set (i.e. aug-pc-1, aug-pcseg-1,aug-cc-pVDZ) together with a hybrid functional (e.g. wB97X-V, SOGGA11-X).Augmented triple-zeta basis sets could enhance the accuracy of thecomputations, but the computational cost of introducing such a basis set issubstantial compared with the small improvement provided. These findings alsohighlight the crucial role that augmentation of the basis set with diffusefunctions on both hydrogen and non-hydrogen atoms plays in the computation ofdipole moments.

On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory