<?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%">Dutta, Achintya Kumar</style></author><author><style face="normal" font="default" size="100%">Bhattacharya, Sumantra</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Excited state geometry optimisation using fock-space multi-reference coupled cluster method</style></title><secondary-title><style face="normal" font="default" size="100%">Molecular Physics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">adiabatic excitation energy</style></keyword><keyword><style  face="normal" font="default" size="100%">excited state</style></keyword><keyword><style  face="normal" font="default" size="100%">Fock-space multi-reference coupled cluster</style></keyword><keyword><style  face="normal" font="default" size="100%">geometry optimisation</style></keyword><keyword><style  face="normal" font="default" size="100%">numerical derivative</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2014</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">22</style></number><publisher><style face="normal" font="default" size="100%">TAYLOR &amp; FRANCIS LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND</style></pub-location><volume><style face="normal" font="default" size="100%">112</style></volume><pages><style face="normal" font="default" size="100%">2884-2891</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The Fock-space multi-reference coupled cluster method is used for the geometry optimisation of the low-lying excited states of the molecules. Molecular geometries of the carbon monohydride cation (CH)(+), water (H2O), ozone (O-3) and formaldehyde (HCHO) in their low-lying excited states are optimised. Excited state gradients are calculated using finite field multi-reference coupled cluster method. We compare our results with other theoretical and/or experimental results, wherever available.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">22</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;1.91&lt;/p&gt;</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%">Kumar, Dinesh</style></author><author><style face="normal" font="default" size="100%">Dutta, Achintya Kumar</style></author><author><style face="normal" font="default" size="100%">Manohar, Prashant Uday</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Resolution of the identity and cholesky representation of EOM-MP2 approximation: implementation, accuracy and efficiency</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Sciences</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">CC</style></keyword><keyword><style  face="normal" font="default" size="100%">CD</style></keyword><keyword><style  face="normal" font="default" size="100%">Cholesky decomposition</style></keyword><keyword><style  face="normal" font="default" size="100%">EA</style></keyword><keyword><style  face="normal" font="default" size="100%">EE</style></keyword><keyword><style  face="normal" font="default" size="100%">electron attachment</style></keyword><keyword><style  face="normal" font="default" size="100%">electron correlation</style></keyword><keyword><style  face="normal" font="default" size="100%">EOM</style></keyword><keyword><style  face="normal" font="default" size="100%">equation-of-motion</style></keyword><keyword><style  face="normal" font="default" size="100%">excited state</style></keyword><keyword><style  face="normal" font="default" size="100%">ionization</style></keyword><keyword><style  face="normal" font="default" size="100%">IP</style></keyword><keyword><style  face="normal" font="default" size="100%">MP2</style></keyword><keyword><style  face="normal" font="default" size="100%">Resolution-of-identity</style></keyword><keyword><style  face="normal" font="default" size="100%">RI</style></keyword><keyword><style  face="normal" font="default" size="100%">SF</style></keyword><keyword><style  face="normal" font="default" size="100%">spinflip</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2017</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">129</style></volume><pages><style face="normal" font="default" size="100%">1611-1626</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">We present a Resolution of Identity and Cholesky Decomposition Based Implementation of EOM-MP2 approximation. The RI and CD based EOM-MP2 shows significant speed-up and less storage requirement than the conventional canonical version and can be applied to very large systems. The new algorithm used for this implementation eliminates the most storage requiring four-index quantities resulting in the decrease of storage requirement, reduction in I/O penalties and improved parallel performance, at the expense of more floating point operations. Therefore, the speed-up compared to conventional EOM-MP2 method is more prominent in case of EA, EE and SF case where the storage bottleneck is significant than the EOM-IP-MP2 method, where the storage requirement is significantly less. However, the RI/CD based EOM-IP-MP2 can be coupled with frozen natural orbitals to gain further speed-up.</style></abstract><issue><style face="normal" font="default" size="100%">10</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Indian</style></custom3><custom4><style face="normal" font="default" size="100%">1.235</style></custom4></record></records></xml>