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Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hättig, Christof; Heiberg, Hanne; Helgaker, Trygve; [...]

The Dalton quantum chemistry program system

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  • Media type: E-Article
  • Title: The Dalton quantum chemistry program system
  • Contributor: Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hättig, Christof; Heiberg, Hanne; Helgaker, Trygve; [...]
  • imprint: Wiley, 2014
  • Published in: WIREs Computational Molecular Science
  • Language: English
  • DOI: 10.1002/wcms.1172
  • ISSN: 1759-0884; 1759-0876
  • Origination:
  • Footnote:
  • Description: <jats:p>Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the <jats:styled-content style="fixed-case">H</jats:styled-content>artree–<jats:styled-content style="fixed-case">F</jats:styled-content>ock, <jats:styled-content style="fixed-case">K</jats:styled-content>ohn–<jats:styled-content style="fixed-case">S</jats:styled-content>ham, multiconfigurational self‐consistent‐field, <jats:styled-content style="fixed-case">M</jats:styled-content>øller–<jats:styled-content style="fixed-case">P</jats:styled-content>lesset, 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 <jats:styled-content style="fixed-case">H</jats:styled-content>essians 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 <jats:ext-link xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="http://www.daltonprogram.org">http://www.daltonprogram.org</jats:ext-link> for a number of UNIX platforms.</jats:p><jats:p>This article is categorized under: <jats:list list-type="explicit-label"> <jats:list-item><jats:p>Software &gt; Quantum Chemistry</jats:p></jats:list-item> </jats:list></jats:p>