Assessment of DFT functionals for the calculation of interaction-induced electric properties of molecular complexes

► The interaction-induced electric properties of hydrogen-bonded complexes are analyzed. ► Assessment of the DFT functionals for interaction-induced properties is performed. ► DFT allows to well-reproduce the CCSD (T) results for the interaction-induced dipole moment and (hyper) polarizability. ► PBE0 performs best of all the analyzed functionals.