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Wang, Fan, Gauss, Jürgen (2009) Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 131 (16). 164113pp. doi:10.1063/1.3245954

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Reference TypeJournal (article/letter/editorial)
TitleAnalytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling
JournalThe Journal of Chemical Physics
AuthorsWang, FanAuthor
Gauss, JürgenAuthor
Year2009 (October 28)Volume131
Issue16
PublisherAIP Publishing
DOIdoi:10.1063/1.3245954Search in ResearchGate
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Mindat Ref. ID2331738Long-form Identifiermindat:1:5:2331738:3
GUID0
Full ReferenceWang, Fan, Gauss, Jürgen (2009) Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 131 (16). 164113pp. doi:10.1063/1.3245954
Plain TextWang, Fan, Gauss, Jürgen (2009) Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 131 (16). 164113pp. doi:10.1063/1.3245954
In(2009, October) The Journal of Chemical Physics Vol. 131 (16) AIP Publishing

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Wang, Fan, Gauss, Jürgen (2008) Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 129 (17). 174110pp. doi:10.1063/1.3000010
Wang, Fan, Gauss, Jürgen, van Wüllen, Christoph (2008) Closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 129 (6). 64113pp. doi:10.1063/1.2968136
Tu, Zheyan, Yang, Dong-Dong, Wang, Fan, Guo, Jingwei (2011) Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics, 135 (3). 34115pp. doi:10.1063/1.3611052
Datta, Dipayan, Gauss, Jürgen (2015) Communication: Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. The Journal of Chemical Physics, 143 (1). 11101pp. doi:10.1063/1.4923436
Datta, Dipayan, Gauss, Jürgen (2014) Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties. The Journal of Chemical Physics, 141 (10). 104102pp. doi:10.1063/1.4894773
Cheng, Lan, Wang, Fan, Stanton, John F., Gauss, Jürgen (2018) Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods. The Journal of Chemical Physics, 148 (4). 44108pp. doi:10.1063/1.5012041
Guo, Minggang, Cao, Zhanli, Wang, Zhifan, Wang, Fan (2018) Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling. The Journal of Chemical Physics, 148 (4). 44304pp. doi:10.1063/1.5011648
Mück, Leonie Anna, Gauss, Jürgen (2012) Communication: Spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: A measure for the coupling contribution. The Journal of Chemical Physics, 136 (11). 111103pp. doi:10.1063/1.3694132
Kállay, Mihály, Gauss, Jürgen (2004) Analytic second derivatives for general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics, 120 (15). 6841-6848 doi:10.1063/1.1668632
Cheng, Lan, Gauss, Jürgen (2011) Analytic second derivatives for the spin-free exact two-component theory. The Journal of Chemical Physics, 135 (24). 244104pp. doi:10.1063/1.3667202
Szalay, Péter G., Gauss, Jürgen (1997) Spin-restricted open-shell coupled-cluster theory. The Journal of Chemical Physics, 107 (21). 9028-9038 doi:10.1063/1.475220
 
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