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Density functional theory (DFT) calculation has had huge success as a toolcapable of predicting important physical and chemical properties of condensedmatter systems. We calculate the electric dipole moment of a molecule by usingthe differential electron density with respect to the superimposed electrondensity of the free atoms, exploiting the cancellation of DFT errors. Ourresults on a range of molecules show an excellent agreement with experiments.

Determination of the Electric Dipole Moment of a Molecule from Density Functional Theory Calculations