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The present work proposes an approach to obtain a basis-set correction basedon density-functional theory (DFT) for the computation of molecular propertiesin wave-function theory (WFT). This approach allows one to accelerate thebasis-set convergence of any energy derivative of a non-variational WFT method,generalizing previous works on the DFT-based basis-set correction where eitheronly ground-state energies could be computed with non-variational wavefunctions [J. Phys. Chem. Lett. 10, 2931 (2019)] or properties where computedas expectation values over variational wave functions [J. Chem. Phys. 155,044109 (2021)]. This work focuses on the basis-set correction of dipole momentsin coupled-cluster with single, double, and perturbative triple excitations(CCSD(T)), which is numerically tested on a set of fourteen molecules withdipole moments covering two orders of magnitude. As the basis-set correctionrelies only on Hartree-Fock densities, its computational cost is marginal withrespect to the one of the CCSD(T) calculations. Statistical analysis of thenumerical results shows a clear improvement of the basis convergence of thedipole moment with respect to the usual CCSD(T) calculations.

Basis-set correction for coupled-cluster estimation of dipole moments