<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>47</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author><author><style face="normal" font="default" size="100%">Sophy, K. B.</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Maroulis, G</style></author><author><style face="normal" font="default" size="100%">Simos, T</style></author></secondary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Density functional response approach for electric properties of molecules</style></title><secondary-title><style face="normal" font="default" size="100%">International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005)</style></secondary-title><tertiary-title><style face="normal" font="default" size="100%">LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES</style></tertiary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Density functional theory</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular properties</style></keyword><keyword><style  face="normal" font="default" size="100%">polarizability</style></keyword><keyword><style  face="normal" font="default" size="100%">Response approach</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2005</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">Vsp BV-C/o Brill Acad Publ, Po Box 9000, 2300 Pa Leiden, Netherlands</style></publisher><pub-location><style face="normal" font="default" size="100%">Corinth, Greece</style></pub-location><volume><style face="normal" font="default" size="100%">3</style></volume><pages><style face="normal" font="default" size="100%">142-151</style></pages><isbn><style face="normal" font="default" size="100%">90-6764-442-0</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;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.&lt;/p&gt;</style></abstract><notes><style face="normal" font="default" size="100%">International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, GREECE, OCT 21-26, 2005</style></notes></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sophy, K. B.</style></author><author><style face="normal" font="default" size="100%">Calaminici, Patrizia</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Density functional static dipole polarizability and first-hyperpolarizability calculations of Na-n (n=2, 4, 6, 8) clusters using an approximate CPKS method and its comparison with MP2 calculations</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Theory and Computation</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">3</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">3</style></volume><pages><style face="normal" font="default" size="100%">716-727</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;{We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Na-n&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">3</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;5.301&lt;/p&gt;</style></custom4></record></records></xml>