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Auer, Alexander A., Gauss, Jürgen (2009) Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants. Chemical Physics, 356. 7-13 doi:10.1016/j.chemphys.2008.10.044

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Reference TypeJournal (article/letter/editorial)
TitleOrbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants
JournalChemical Physics
AuthorsAuer, Alexander A.Author
Gauss, JürgenAuthor
Year2009 (February)Volume356
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2008.10.044Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5961900Long-form Identifiermindat:1:5:5961900:4
GUID0
Full ReferenceAuer, Alexander A., Gauss, Jürgen (2009) Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants. Chemical Physics, 356. 7-13 doi:10.1016/j.chemphys.2008.10.044
Plain TextAuer, Alexander A., Gauss, Jürgen (2009) Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin–spin coupling constants. Chemical Physics, 356. 7-13 doi:10.1016/j.chemphys.2008.10.044
In(n.d.) Chemical Physics Vol. 356. Elsevier BV

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Auer, Alexander A., Gauss, Jürgen (2001) Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants. The Journal of Chemical Physics, 115 (4). 1619-1622 doi:10.1063/1.1386698
Auer, Alexander A, Gauss, Jürgen, Pecul, Magdalena (2003) Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH. Chemical Physics Letters, 368. 172-176 doi:10.1016/s0009-2614(02)01825-0
Christiansen, Ove, Gauss, Jürgen, Schimmelpfennig, Bernd (2000) Spin-orbit coupling constants from coupled-cluster response theory. Physical Chemistry Chemical Physics, 2 (5). 965-971 doi:10.1039/a908995k
Repiský, Michal, Komorovský, Stanislav, Malkina, Olga L., Malkin, Vladimir G. (2009) Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin–spin coupling tensors in the matrix Dirac–Kohn–Sham framework. Chemical Physics, 356. 236-242 doi:10.1016/j.chemphys.2008.10.037
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
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
Nooijen, Marcel, Ajith Perera, S., Bartlett, Rodney J. (1997) Partitioned equation-of-motion coupled cluster approach to indirect nuclear spin-spin coupling constants. Chemical Physics Letters, 266. 456-464 doi:10.1016/s0009-2614(97)00048-1
Cybulski, Hubert, Pecul, Magdalena, Sadlej, Joanna (2006) On the calculations of the nuclear spin–spin coupling constants in small water clusters. Chemical Physics, 326. 431-444 doi:10.1016/j.chemphys.2006.03.047
Wu, Anan, Cremer, Dieter, Auer, Alexander A., Gauss, Jürgen (2002) Extension of the Karplus Relationship for NMR Spin−Spin Coupling Constants to Nonplanar Ring Systems: Pseudorotation of Cyclopentane. The Journal of Physical Chemistry A, 106 (4). 657-667 doi:10.1021/jp013160l
Geertsen, Jan (1987) Nuclear spin-spin coupling constants in a coupled-cluster polarization propagator approach. Chemical Physics Letters, 134. 400-402 doi:10.1016/0009-2614(87)87161-0
Benedikt, Udo, Auer, Alexander A., Jensen, Frank (2008) Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties. The Journal of Chemical Physics, 129 (6). 64111pp. doi:10.1063/1.2962973
 
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