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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

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Reference TypeJournal (article/letter/editorial)
TitleTreatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
JournalThe Journal of Chemical Physics
AuthorsCheng, LanAuthor
Gauss, JürgenAuthor
Stanton, John F.Author
Year2013 (August 7)Volume139
Issue5
PublisherAIP Publishing
DOIdoi:10.1063/1.4816130Search in ResearchGate
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Mindat Ref. ID2365512Long-form Identifiermindat:1:5:2365512:2
GUID0
Full ReferenceCheng, 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
Plain TextCheng, 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
In(2013, August) The Journal of Chemical Physics Vol. 139 (5) 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
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
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, 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, 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, Stanton, John F. (2015) Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects. The Journal of Chemical Physics, 142 (22). 224309pp. doi:10.1063/1.4922112
Gauss, Jürgen, Stanton, John F. (1996) Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants. The Journal of Chemical Physics, 104 (7). 2574-2583 doi:10.1063/1.471005
Sun, Qiming, Liu, Wenjian, Xiao, Yunlong, Cheng, Lan (2009) Exact two-component relativistic theory for nuclear magnetic resonance parameters. The Journal of Chemical Physics, 131 (8). 81101pp. doi:10.1063/1.3216471
Gauss, Jürgen, Stanton, John F. (1995) Coupled‐cluster calculations of nuclear magnetic resonance chemical shifts. The Journal of Chemical Physics, 103 (9). 3561-3577 doi:10.1063/1.470240
Schwalbach, Werner, Stopkowicz, Stella, Cheng, Lan, Gauss, Jürgen (2011) Direct perturbation theory in terms of energy derivatives: Scalar-relativistic treatment up to sixth order. The Journal of Chemical Physics, 135 (19). 194114pp. doi:10.1063/1.3659316
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
 
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