The Dalton quantum chemistry program system

Author
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
Date Issued
2014
Permalink
http://hdl.handle.net/20.500.12242/690
https://publications.ffi.no/123456789/690
DOI
10.1002/wcms.1172
Collection
Articles
Description
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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Abstract
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.
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