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Cheng, Lan, Gauss, Jürgen (2014) Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics, 141 (16). 164107pp. doi:10.1063/1.4897254

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Reference TypeJournal (article/letter/editorial)
TitlePerturbative treatment of spin-orbit coupling within spin-free exact two-component theory
JournalThe Journal of Chemical Physics
AuthorsCheng, LanAuthor
Gauss, JürgenAuthor
Year2014 (October 28)Volume141
Issue16
PublisherAIP Publishing
DOIdoi:10.1063/1.4897254Search in ResearchGate
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Mindat Ref. ID2372001Long-form Identifiermindat:1:5:2372001:9
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Full ReferenceCheng, Lan, Gauss, Jürgen (2014) Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics, 141 (16). 164107pp. doi:10.1063/1.4897254
Plain TextCheng, Lan, Gauss, Jürgen (2014) Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics, 141 (16). 164107pp. doi:10.1063/1.4897254
In(2014, October) The Journal of Chemical Physics Vol. 141 (16) AIP Publishing

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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
Liu, Junzi, Cheng, Lan (2018) An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling. The Journal of Chemical Physics, 148 (14). 144108pp. doi:10.1063/1.5023750
Zhang, Chaoqun, Cheng, Lan (2020) Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling. Molecular Physics, 118 (19) doi:10.1080/00268976.2020.1768313
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
Cheng, Lan, Stopkowicz, Stella, Gauss, Jürgen (2013) Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level. The Journal of Chemical Physics, 139 (21). 214114pp. doi:10.1063/1.4832739
Cheng, Lan, Gauss, Jürgen (2011) Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. The Journal of Chemical Physics, 135 (8). 84114pp. doi:10.1063/1.3624397
Cheng, Lan, Gauss, Jürgen, Stanton, John F. (2013) Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. The Journal of Chemical Physics, 139 (5). 54105pp. doi:10.1063/1.4816130
Kirsch, Till, Engel, Franziska, Gauss, Jürgen (2019) Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory. The Journal of Chemical Physics, 150 (20). 204115pp. doi:10.1063/1.5095698
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
Lin, Zhe; Zhang, Chaoqun; Cheng, Lan (2025) Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories. Molecular Physics, 123 (5). doi:10.1080/00268976.2023.2256423
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
 
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