6533b861fe1ef96bd12c5a95

RESEARCH PRODUCT

The accuracy of molecular dipole moments in standard electronic structure calculations

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Abstract A systematic investigation has been carried out of the accuracy of calculated molecular equilibrium dipole moments of 11 polar closed-shell molecules, using the HF, MP2, CCSD and CCSD(T) models and correlation-consistent basis sets. Augmented basis sets are important for improving the basis-set convergence, but the quality of the results depends more on the correlation treatment than on the cardinal number of the basis set. Augmented triple-zeta basis sets are sufficient for most calculations. The mean absolute error of the HF calculations is 0.16 D, which is reduced at the MP2 and CCSD levels to 0.048 and 0.025 D, respectively. The CCSD(T) errors are small – typically