The Dalton quantum chemistry program system

Autor: Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández

Publikováno v: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172

Nuclear magnetic shielding in the acetylene isotopomers calculated from correlated shielding surfaces

Autor: Jens Oddershede, Richard D. Wigglesworth, Sheela Kirpekar, William T. Raynes, Stephan P. A. Sauer

Publikováno v: Scopus-Elsevier

Ab initio, symmetry-coordinate and internal valence coordinate carbon and hydrogen nuclear shielding surfaces for the acetylene molecule are presented. Calculations were performed at the correlated level of theory using gauge-including atomic orbital

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccfd73bfc84758b989a7aa517b44db79
https://doi.org/10.1063/1.480697

Nuclear magnetic resonance of hydrogen bonded clusters between F− and (HF)n: Experiment and theory

Autor: S. N. Smirnov, Ilja G. Shenderovich, V. A. Gindin, Anita Dunger, Rebecca Reibke, Olga L. Malkina, Nikolai S. Golubev, Hans-Heinrich Limbach, Gleb S. Denisov, Sheela Kirpekar

Publikováno v: Berichte der Bunsengesellschaft für physikalische Chemie. 102:422-428

Liquid state 1 H and 19 F NMR experiments in the temperature range between 110 and 150 K have been performed on mixtures of tetrabutylammonium fluoride with HF dissolved in a 1:2 mixture of CDF 3 and CDF 2 Cl, Under these conditions hydrogen bonded c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7371c01f5cecb7193ebedf5e2d17feb5
https://doi.org/10.1002/bbpc.19981020322

Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X = C, Si, Ge, and Sn)

Autor: Jens Oddershede, Sheela Kirpekar, Hans Jørgen Aagaard Jensen

Publikováno v: Scopus-Elsevier
Kirpekar, S, Jensen, H J A & Oddershede, J 1997, ' Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH 4 (X=C, Si, Ge, and Sn) ', Theoretical Chemistry Accounts, vol. 95, no. 1-2, pp. 35-47 . https://doi.org/10.1007/BF02329240

Using the quadratic response function at the ab initio SCF level of approximation we have calculated the relativistic corrections from the spin-orbit Hamiltonian, HSO, to the indirect nuclear spin-spin coupling constants of XH4 (X = C, Si, Ge, and Sn

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5a87ac7469e18aa5cb3ce026f8a03c3
https://doi.org/10.1007/bf02329240

Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = Si, Ge, and Sn)

Autor: Jens Oddershede, Hans Jørgen Aagaard Jensen, Sheela Kirpekar

Publikováno v: Chemical Physics. 188:171-181

We report multiconfigurational linear response calculations of the one-bond and geminal indirect nuclear spin-spin couplings constants in SiH4, GeH4, and SnH4. Results of a basis set study on SnH4 using 13 different basis sets on Sn are given, showin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::29389c8f2c1a75bb18c040790b190166
https://doi.org/10.1016/0301-0104(94)00260-6