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

Theoretical study of electron correlation and relativistic effects on spectroscopic constants of hydrogen halides HX (X=F, Cl, Br, I)

Autor: Wim Klopper, Asger Halkier, Alf C. Hennum

Publikováno v: Journal of Molecular Structure. 599:153-162

Analytical computations of the first-order relativistic correction in the framework of direct perturbation theory (DPT) have recently become available at the level of coupled cluster theory with singles and doubles excitations (CCSD). At this level,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::45755350341af69246f0886d2bf0b97d
https://doi.org/10.1016/s0022-2860(01)00843-2

An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c2

Autor: Joop H. van Lenthe, Alf C. Hennum, Wim Klopper

Publikováno v: The Journal of Chemical Physics. 113:9957-9965

The equations of the original ab initio scalar-relativistic zeroth-order regular approximation (ZORA) and the infinite-order regular approximation (IORA) are expanded in orders of 1/c2. It is shown that previous ZORA/IORA implementations in ab initio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::803a4f92a95bdd31d963e707548b0587
https://doi.org/10.1063/1.1323266

A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory

Autor: Trygve Helgaker, Wim Klopper, Alf C. Hennum

Publikováno v: The Journal of chemical physics. 125(2)

A formalism is presented for the calculation of relativistic corrections to molecular electronic energies and properties. After a discussion of the Dirac and Breit equations and their first-order Foldy-Wouthuysen [Phys. Rev. 78, 29 (1950)] transforma

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d8d59459b9b905f030705f56609d6c7
https://pubmed.ncbi.nlm.nih.gov/16848572