- 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://ffi-publikasjoner.archive.knowledgearc.net/handle/20.500.12242/690
- 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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- 1093240.pdf
- Size: 12M
- 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.