登录注册
Quick Links : Mindat手册The Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
主页关于 MindatMindat手册Mindat的历史版权Who We Are联系我们于 Mindat.org刊登广告
捐赠给 MindatCorporate Sponsorship赞助板页已赞助的板页在 Mindat刊登 广告的广告商于 Mindat.org刊登广告
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
搜索矿物的性质搜索矿物的化学Mineral Visual ExplorerAdvanced Locality Search随意显示任何一 种矿物Random Locality使用minID搜索邻近产地Search Articles搜索词汇表更多搜索选项
搜索:
矿物名称:
地区产地名称:
关键字:
 
Mindat手册添加新照片Rate Photos产区编辑报告Coordinate Completion Report添加词汇表项目
Mining Companies统计会员列表Mineral MuseumsClubs & Organizations矿物展及活动The Mindat目录表设备设置The Mineral QuizTime Machine
照片搜索Photo GalleriesSearch by ColorPhoto Colour Explorer今天最新的照片昨天最新的照片用户照片相集过去每日精选照片相集Photography

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

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleEfficient implementation of one- and two-component analytical energy gradients in exact two-component theory
JournalThe Journal of Chemical Physics
AuthorsFranzke, Yannick J.Author
Middendorf, NilsAuthor
Weigend, FlorianAuthor
Year2018 (March 14)Volume148
Issue10
PublisherAIP Publishing
DOIdoi:10.1063/1.5022153Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2396479Long-form Identifiermindat:1:5:2396479:2
GUID0
Full ReferenceFranzke, 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
Plain TextFranzke, 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
In(2018, March) The Journal of Chemical Physics Vol. 148 (10) AIP Publishing

See Also

These are possibly similar items as determined by title/reference text matching only.

Peng, Daoling, Middendorf, Nils, Weigend, Florian, Reiher, Markus (2013) An efficient implementation of two-component relativistic exact-decoupling methods for large molecules. The Journal of Chemical Physics, 138 (18). 184105pp. doi:10.1063/1.4803693
Bruder, Florian, Franzke, Yannick J., Holzer, Christof, Weigend, Florian (2023) Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration. The Journal of Chemical Physics, 159 (19) doi:10.1063/5.0175758
Bruder, Florian, Franzke, Yannick J., Weigend, Florian (2022) Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory. The Journal of Physical Chemistry A, 126 (30) 5050-5069 doi:10.1021/acs.jpca.2c03579
Franzke, Yannick J., Holzer, Christof (2023) Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling. The Journal of Chemical Physics, 159 (18) doi:10.1063/5.0171509
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
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
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
Kühn, Michael, Weigend, Florian (2015) Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation. The Journal of Chemical Physics, 142 (3). 34116pp. doi:10.1063/1.4905829
Kühn, Michael, Weigend, Florian (2014) Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory. The Journal of Chemical Physics, 141 (22). 224302pp. doi:10.1063/1.4902013
Gillhuber, Sebastian, Franzke, Yannick J., Weigend, Florian (2021) Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds. The Journal of Physical Chemistry A, 125 (44) 9707-9723 doi:10.1021/acs.jpca.1c07793
Zhao, Rundong, Zhang, Yong, Xiao, Yunlong, Liu, Wenjian (2016) Exact two-component relativistic energy band theory and application. The Journal of Chemical Physics, 144 (4). 44105pp. doi:10.1063/1.4940140
 
and/or  
版权所有© mindat.org1993年至2026年，除了规定的地方。 Mindat.org全赖于全球数千个以上成员和支持者们的参与。
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
隐私政策 - 条款和条款细则 - 联络我们 - Report a bug/vulnerability Current server date and time: 2026.6.4 16:39:19
Go to top of page