<?xml version="1.0" encoding="UTF-8"?><xml><records><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%">Ravichandran, Lalitha</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</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%">Magnetizability of doublet radicals using fock space multi-reference coupled cluster method</style></title><secondary-title><style face="normal" font="default" size="100%">International Journal of Quantum Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Fock space</style></keyword><keyword><style  face="normal" font="default" size="100%">magnetizability</style></keyword><keyword><style  face="normal" font="default" size="100%">multireference</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">10, SI</style></number><publisher><style face="normal" font="default" size="100%">WILEY-BLACKWELL</style></publisher><pub-location><style face="normal" font="default" size="100%">111 RIVER ST, HOBOKEN 07030-5774, NJ USA</style></pub-location><volume><style face="normal" font="default" size="100%">109</style></volume><pages><style face="normal" font="default" size="100%">2191-2198</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this article, we report the first implementation of the recently developed Fock space multi reference Coupled cluster (FSMRCC) response approach for magnetizabilities. The FSM-RCC treats dynamic and static correlation in a very extensive manner. We report pilot application of the diarnagnetizability of NO, NO2, OH, and BH2 radicals. We also report preliminary applications of the paramagnetic magnetizability of the NO radical. Standard atom-centered Gaussian basis functions have been used, and this allowed US to Study the gauge dependence of the magnetizabilities. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2191-2198, 2009&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">10</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.302</style></custom4></record><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%">Ravichandran, Lalitha</style></author><author><style face="normal" font="default" size="100%">Joshi, Sayali</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Chaudhuri, R. K.</style></author><author><style face="normal" font="default" size="100%">Mekkaden, M. V.</style></author><author><style face="normal" font="default" size="100%">Raveendran, A. V.</style></author><author><style face="normal" font="default" size="100%">Narayanan, A. S.</style></author></secondary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Chemical shielding of closed-shell molecules using extended coupled-cluster theory</style></title><secondary-title><style face="normal" font="default" size="100%">International Conference on Recent Advances in Spectroscopy - Theoretical, Astrophysical and Experimental Perspectives</style></secondary-title><tertiary-title><style face="normal" font="default" size="100%">Astrophysics and Space Science Proceedings</style></tertiary-title></titles><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAR</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">Springer</style></publisher><pub-location><style face="normal" font="default" size="100%">233 Spring Street, New York, NY 10013, United States</style></pub-location><pages><style face="normal" font="default" size="100%">111-121</style></pages><isbn><style face="normal" font="default" size="100%">978-3-642-10321-6</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this paper we report calculation of the nuclear magnetic shielding constant using extended coupled cluster response approach. We present the results for the HF, BH, CO and N(2) molecules. These results show importance of correlation corrections for the shielding constant.&lt;/p&gt;</style></abstract><notes><style face="normal" font="default" size="100%">International Conference on Recent Advances in Spectroscopy - Theoretical, Astrophysical and Experimental Perspectives, Indian Inst Astrophys, Kodaikanal Observatory, Bangalore, INDIA, JAN 28-31, 2009</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%">Ravichandran, Lalitha</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</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%">Effect of triples to dipole moments in fock-space multireference coupled cluster method</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%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">4</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%">7</style></volume><pages><style face="normal" font="default" size="100%">876-883</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In this paper, we present the new implementation of partial triples for the dipole moment of doublet radicals in Lagrangian formulation of Fock-space multireference coupled cluster (A-FSMRCC) response method. We have implemented a specific scheme of noniterative triples, in addition to singles and doubles schemes, which accounts for the effects appearing at least at the third order in dipole moments. The method is applied to the ground states of OH, OOH, HCOO, CN, CH, and PO radicals.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">4</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">7.46
</style></custom4></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%">Ravichandran, Lalitha</style></author><author><style face="normal" font="default" size="100%">Bhattacharya, Debarati</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</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%">Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Sciences</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2012</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">124</style></volume><pages><style face="normal" font="default" size="100%">223-232</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><issue><style face="normal" font="default" size="100%">1</style></issue><custom3><style face="normal" font="default" size="100%">Indian </style></custom3><custom4><style face="normal" font="default" size="100%">1.298
</style></custom4></record><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%">Ravichandran, Lalitha</style></author><author><style face="normal" font="default" size="100%">Vaval, Nayana</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors><secondary-authors><author><style face="normal" font="default" size="100%">Simos, TE</style></author><author><style face="normal" font="default" size="100%">Maroulis, G</style></author></secondary-authors></contributors><titles><title><style face="normal" font="default" size="100%">Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals</style></title><secondary-title><style face="normal" font="default" size="100%">Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010)</style></secondary-title><tertiary-title><style face="normal" font="default" size="100%">AIP Conference Proceedings</style></tertiary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Dipole moment</style></keyword><keyword><style  face="normal" font="default" size="100%">Multi-reference</style></keyword><keyword><style  face="normal" font="default" size="100%">Triples</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2015</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><publisher><style face="normal" font="default" size="100%">European Soc Computat Methods Sci, Engn &amp; Technol</style></publisher><pub-location><style face="normal" font="default" size="100%">2 Huntington Quadrangle, STE 1NO1, Melville, NY 11747-4501 USA</style></pub-location><volume><style face="normal" font="default" size="100%">1642</style></volume><pages><style face="normal" font="default" size="100%">223-226</style></pages><isbn><style face="normal" font="default" size="100%">978-0-7354-1282-8</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 present the partial triples effect on the dipole moment of doublet radicals in Lagrangian formulation of Fockspace multi-reference coupled cluster response method(A FSMRCC). This specific scheme uses non-iterative triples, in addition to singles and doubles excitations(A FSMRCCSD(T*)), which accounts for the effects appearing at least at the third order in dipole moment. This method is applied to the ground states of small radicals.&lt;/p&gt;</style></abstract><notes><style face="normal" font="default" size="100%">International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Kos, GREECE, OCT 03-08, 2010</style></notes></record></records></xml>