01966nas a2200241   4500008004100000020001800041022001400059245007800073210006900151260009500220300001200315490000600327520112400333653003001457653002501487653001901512653002201531100001601553700001801569700001601587700001301603856010801616       2005                        eng d  a90-6764-442-0  a1573-419600aDensity functional response approach for electric properties of molecules0 aDensity functional response approach for electric properties of   aCorinth, GreecebVsp BV-C/o Brill Acad Publ, Po Box 9000, 2300 Pa Leiden, NetherlandscOCT  a142-1510 v33 a<p>We review in this paper an implementation of the response approach to the Kohn-Sham (KS) density functional theory (DFT) for obtaining the linear and non-linear electric response properties of molecules using Gaussian type orbital basis centered on atoms. We have made a formulation in which the response of the electron density through the solution of the coupled perturbed Kohn-Sham (CPKS) equations has to be obtained only once, instead of iteratively as in the case of completely analytic procedure. Our method is based on a numerical finite-field solution of derivative KS operator, followed by analytic solution of CPKS equation. Further, using the response of the electron density, the dipole moment, polarizability and first-hyperpolarizability of the molecules are evaluated. The method is particularly useful for large systems. We tested our method using HF, BH, H2O and CO as test molecules, for which, high quality ab initio results are available. Further, our study of possible incorporation of non-dynamical electron correlation by studying BH and HF at several internuclear distances is discussed.</p>10aDensity functional theory10amolecular properties10apolarizability10aResponse approach1 aPal, Sourav1 aSophy, K., B.1 aMaroulis, G1 aSimos, T  uhttps://library.ncl.res.in/content/density-functional-response-approach-electric-properties-molecules-0