01566nas a2200169   4500008004100000022001400041245019600055210006900251260007300320300001200393490000800405520079500413100002301208700001601231700002501247856012401272       2011                        eng d  a0009-261400aValidation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability0 aValidation and application of auxiliary density perturbation the  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcJUL  a185-1900 v5103 a<p>Recently, two non-iterative approaches have been proposed to calculate response properties within density functional theory (DFT). These approaches are auxiliary density perturbation theory (ADPT) and the non-iterative approach to the coupled-perturbed Kohn-Sham (NIA-CPKS) method. Though both methods are non-iterative, they use different techniques to obtain the perturbed Kohn-Sham matrix. In this Letter, for the first time, both of these two independent methods have been used for the calculation of dipole-quadrupole polarizabilities. To validate these methods, three tetrahedral molecules viz., P-4; CH4 and adamantane (C10H16) have been used as examples. The comparison with MP2 and CCSD proves the reliability of the methodology. (C) 2011 Elsevier B. V. All rights reserved.</p>1 aShedge, Sapana, V.1 aPal, Sourav1 aKoester, Andreas, M.  uhttps://library.ncl.res.in/content/validation-and-application-auxiliary-density-perturbation-theory-and-non-iterative-0