Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push-pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods

► DFT increased 〈α〉 and decrease the 〈γ〉 values in relation to MP2. ► A 50% of HF exchange and the long-range correction are important to evaluate 〈γ〉 as MP2 level. ► Failures of DFT for NLO properties are associated to the overestimation of intramolecular charge transfer.