Assessment of conventional density functional schemes for computing the dipole moment and (hyper)polarizabilities of push-pull pi-conjugated systems

Density functional theory schemes based on conventional exchange-correlation functionals have been used to establish dipole moment, polarizability, and first and second hyperpolarizabilities of push-pull pi-conjugated systems. It is concluded that current exchange-correlation functionals do not accurately describe the polarization of conjugated systems when the polarization is the result of donor/acceptor substitution or an external field or both.