02125nas a2200181   4500008004100000022001400041245020900055210006900264260007100333300001400404490000800418520129500426100002301721700003001744700001601774700002401790856012901814       2010                        eng d  a1089-563900aComparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed kohn-sham method: case study of the polarizabilities of disubstituted azoarene molecules0 aComparison of the auxiliary density perturbation theory and the   a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcFEB  a2357-23640 v1143 a<p>We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn-Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obtain the perturbed density matrix. NIA-CPKS is different froth the conventional CPKS approach in that the perturbed Kohn-Sham matrix is obtained numerically, thereby yielding a single-step solution to CPKS. ADPT is an alternative approach to the analytical CPKS method in the framework of the auxiliary density functional theory. It is shown that the polarizabilities obtained using these two methods are in good agreement with each other. Comparisons are made for disubstituted azoarenes, which give support to the push-pull mechanism. Both methods reproduce the same trend for polarizabilities because of the substitution pattern of the azoarene moiety. Our results are consistent with the standard organic chemistry ``activating/deactivating'' sequence. We present the polarizabilities of the above molecules calculated with three different exchange-correlation functionals and two different auxiliary function sets. The computational advantages of both methods are also discussed.</p>1 aShedge, Sapana, V.1 aCarmona-Espindola, Javier1 aPal, Sourav1 aKoster, Andreas, M.  uhttps://library.ncl.res.in/content/comparison-auxiliary-density-perturbation-theory-and-noniterative-approximation-coupled-0