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Determination of the Electric Dipole Moment of a Molecule from Density Functional Theory Calculations (1708.03834v3)
Published 13 Aug 2017 in physics.chem-ph, physics.atm-clus, and physics.comp-ph
Abstract: Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the differential electron density with respect to the superimposed electron density of the free atoms, exploiting the cancellation of DFT errors. Our results on a range of molecules show an excellent agreement with experiments.
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