The Dalton quantum chemistry program system
Vitenskapelig artikkel
2014
Kestutis Aidas
Celestino Angeli
Keld L. Bak
Vebjørn Bakken
Radovan Bast
Linus Boman
Ove Christiansen
Renzo Cimiraglia
Sonja Coriani
Pål Dahle
Erik K. Dalskov
Ulf Egil Ekström
Thomas Enevoldsen
Janus J. Eriksen
Patrick Ettenhuber
Berta Fernández
Lara Ferrighi
Heike Fliegl
Luca Frediani
Kasper Hald
Asger Halkier
Christof Hattig
Hanne Heiberg
Trygve Helgaker
Alf Christian Hennum
Hinne Hettema
Eirik Hjertenæs
Stine Høst
Ida Marie Høyvik
Maria Francesca Iozzi
Brannislav Jansik
Hans-Jørgen Aa. Jensen
Dan Johan Jonsson
Poul Jørgensen
Johanna Kauczor
Sheela Kirpekar
Thomas Kjærgaard
Wim Klopper
Stefan Knecht
Rika Kobayashi
Henrik Koch
Jacob Kongsted
Andreas Krapp
Kasper Kristensen
Andrea Ligabue
Ola B. Lutnæs
Juan I. Melo
Kurt V. Mikkelsen
Rolf Heilemann Myhre
Christian Neiss
Christian B. Nielsen
Patrick Norman
Jeppe Olsen
Jogvan Magnus H. Olsen
Anders Osted
Martin J. Packer
Filip Pawlowski
Thomas Bondo Pedersen
Patricio F. Provasi
Simen Sommerfelt Reine
Zilvinas Rinkevicius
Torgeir A. Ruden
Kenneth Ruud
Vladimir V. Rybkin
Pawel Salek
Claire C. M. Samson
Alfredo Sanchez de Meras
Trond Saue
Stephan P. A. Sauer
Bernd Schimmelpfennig
Kristian Sneskov
Arnfinn Hykkerud Steindal
Kristian O. Sylvester-Hvid
Peter R. Taylor
Andrew M. Teale
Erik Tellgren
David P. Tew
Andreas J. Thorvaldsen
Lea Thøgersen
Olav Vahtras
Mark A. Watson
David J. D. Wilson
Marcin Ziolkowski
Hans Ågren
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, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.
Utgiverinformasjon
Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonja; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf Egil; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stine; Høyvik, Ida Marie; Iozzi, Maria Francesca; Jansik, Brannislav; Jensen, Hans-Jørgen Aa.; Jonsson, Dan Johan; Jørgensen, Poul; Kauczor, Johanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf Heilemann; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas Bondo; Provasi, Patricio F.; Reine, Simen Sommerfelt; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; Sanchez de Meras, Alfredo; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn Hykkerud; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans.
The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science 2014 ;Volum 4.(3) s. 269-284
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