Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT)has beenproposed to overcome difficulties related to the self-interactionerror. The procedure uses the Hartree-Fock electron density(matrix) non-self-consistently in conjunction with an approximatefunctional. DC-DFT has so far mainly been tested for total energydifferences, whereas other types of molecular properties have notbeen evaluated systematically. This work focuses on the performanceof DC-DFT for molecular properties, namely, dipole moments, staticpolarizabilities, and electric field gradients (EFGs) at atomic nuclei.Accurate reference data were generated from coupled-cluster theoryto assess the performance of DC and self-consistent DFT calculationsfor twelve molecules, including diatomics with transition metals.DC-DFT does no harm in dipole moment calculations, but it negativelyimpacts the polarizability in at least one case. DC-DFT performs wellfor EFGs, even for the difficult case of CuCl.