01575nas a2200169   4500008004100000022001400041245015600055210006900211260007100280300001600351490000800367520084100375100001801216700002301234700001601257856013201273       2008                        eng d  a1089-563900aNoniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and its methyl-substituted derivatives0 aNoniterative density functional response approach application to  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcNOV  a11266-112720 v1123 a<p>We report the effect of substitution, position of the substituent, and the symmetry on the nonlinear optical properties of p-nitroanline (PNA) and its derivatives using our implementation of the noniterative approximation of couple-perturbed Kohn-Sham (CPKS) equation in the deMon2k. Dipole moment, static polarizability, and first hyperpolarizability of these pi-conjugated donor-acceptor organic derivatives of PNA and its methyl-substituted analogs are calculated using our method at different exchange correlation functionals, namely, BP86, BPW91, and BLYP, using 6-31++G** basis set. A comparison of results obtained by our method with those obtained by MP2 (finite-field perturbation) method is presented in this paper. The effect of optical gap on charge transfer and subsequently on polarizabilities has been illustrated.</p>1 aSophy, K., B.1 aShedge, Sapana, V.1 aPal, Sourav  uhttps://library.ncl.res.in/content/noniterative-density-functional-response-approach-application-nonlinear-optical-properties-0