“…The values of the dynamic hyperpolarizabilities and for the second (SHG) and third (THG) harmonic generation, respectively, were calculated with the Time Dependent Hartree-Fock (TDHF) methodology, as implemented in MOPAC2009 (Stewart, 1996;Karna & Dupuis, 1991;Dewar et al, 1985). The AM1/TDHF methodology satisfactorily reproduces the experimental trend of and hyperpolarizabilities of D-A organic molecules (Machado & da Gama, 2003;Machado et al, 2002;Machado, 2001;Moura et al, 1996); it also reproduces the experimental trend of using MP2 and DFT (Machado et al, 2011b). Applied in a large system, this method is advantageous because it is very fast compared to ab initio methods.…”