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Weigend, Florian, Baldes, Alexander (2010) Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials. The Journal of Chemical Physics, 133 (17). 174102pp. doi:10.1063/1.3495681

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Reference TypeJournal (article/letter/editorial)
TitleSegmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials
JournalThe Journal of Chemical Physics
AuthorsWeigend, FlorianAuthor
Baldes, AlexanderAuthor
Year2010 (November 7)Volume133
Issue17
PublisherAIP Publishing
DOIdoi:10.1063/1.3495681Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2339476Long-form Identifiermindat:1:5:2339476:2
GUID0
Full ReferenceWeigend, Florian, Baldes, Alexander (2010) Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials. The Journal of Chemical Physics, 133 (17). 174102pp. doi:10.1063/1.3495681
Plain TextWeigend, Florian, Baldes, Alexander (2010) Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials. The Journal of Chemical Physics, 133 (17). 174102pp. doi:10.1063/1.3495681
In(2010, November) The Journal of Chemical Physics Vol. 133 (17) AIP Publishing

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Franzke, Yannick J., Treß, Robert, Pazdera, Tobias M., Weigend, Florian (2019) Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants. Physical Chemistry Chemical Physics, 21 (30). 16658-16664 doi:10.1039/c9cp02382h
Baldes, Alexander, Weigend, Florian (2013) Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to. Molecular Physics, 111. 2617-2624 doi:10.1080/00268976.2013.802037
Jensen, Frank (2005) Contracted basis sets for density functional calculations: Segmented versus general contraction. The Journal of Chemical Physics, 122 (7). 74111pp. doi:10.1063/1.1844313
Ishikawa, Yasuyuki, Malli, Gulzari (1981) Effective core potentials for fully relativistic Dirac–Fock calculations. The Journal of Chemical Physics, 75 (11) 5423-5431 doi:10.1063/1.441943
Yockel, Scott, Wilson, Angela K. (2005) Relativistic effects determined using the Douglas–Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials. The Journal of Chemical Physics, 122 (17). 174310pp. doi:10.1063/1.1888571
Lukanowski, Marcel; Weigend, Florian (2026) Error-consistent basis sets for large-core ECPs for elements La–Lu. Physical Chemistry Chemical Physics, 28 (8). doi:10.1039/d5cp04944j
Franzke, Yannick J., Middendorf, Nils, Weigend, Florian (2018) Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory. The Journal of Chemical Physics, 148 (10). 104110pp. doi:10.1063/1.5022153
Weigend, Florian (2008) Hartree–Fock exchange fitting basis sets for H to Rn. Journal of Computational Chemistry, 29 (2). 167-175 doi:10.1002/jcc.20702
Weigend, Florian, Furche, Filipp, Ahlrichs, Reinhart (2003) Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr. The Journal of Chemical Physics, 119 (24). 12753-12762 doi:10.1063/1.1627293
Ermler, Walter C., Tilson, Jeffrey L. (2012) Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling operators. Computational and Theoretical Chemistry, 1002. 24-30 doi:10.1016/j.comptc.2012.09.020
Weigend, Florian (2006) Accurate Coulomb-fitting basis sets for H to Rn. Physical Chemistry Chemical Physics, 8 (9). 1057pp. doi:10.1039/b515623h
 
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