Journal article

The Dalton quantum chemistry program system.

  • Aidas K Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University Vilnius, Lithuania.
  • Angeli C Department of Chemistry, University of Ferrara Ferrara, Italy.
  • Bak KL Aarhus University School of Engineering Aarhus, Denmark.
  • Bakken V Faculty of Mathematics and Natural Sciences, University of Oslo Oslo, Norway.
  • Bast R Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
  • Boman L EMGS ASA Trondheim, Norway.
  • Christiansen O Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Cimiraglia R Department of Chemistry, University of Ferrara Ferrara, Italy.
  • Coriani S Department of Chemical and Pharmaceutical Sciences, University of Trieste Trieste, Italy.
  • Dahle P Norwegian Computing Center Oslo, Norway.
  • Dalskov EK Systematic Aarhus, Denmark.
  • Ekström U CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Enevoldsen T Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
  • Eriksen JJ Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Ettenhuber P Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Fernández B Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela Santiago de Compostela, Spain.
  • Ferrighi L CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
  • Fliegl H CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Frediani L CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
  • Hald K Danske Bank Horsens, Denmark.
  • Halkier A CSC Scandihealth Aarhus, Denmark.
  • Hättig C Department of Theoretical Chemistry, Ruhr-University Bochum Bochum, Germany.
  • Heiberg H Norwegian Meteorological Institute Oslo, Norway.
  • Helgaker T CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Hennum AC Norwegian Defence Research Establishment Kjeller, Norway.
  • Hettema H Department of Philosophy, The University of Auckland Auckland, New Zealand.
  • Hjertenæs E Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
  • Høst S Department of Geoscience, Aarhus University Aarhus, Denmark.
  • Høyvik IM Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Iozzi MF University Centre of Information Technology, University of Oslo Oslo, Norway.
  • Jansík B VSB - Technical University of Ostrava Ostrava, Czech Republic.
  • Jensen HJ Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
  • Jonsson D High-Performance Computing Group, UiT The Arctic University of Norway, Tromsø Norway.
  • Jørgensen P Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Kauczor J Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden.
  • Kirpekar S KVUC, Copenhagen Denmark.
  • Kjærgaard T Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Klopper W Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
  • Knecht S Laboratory of Physical Chemistry, ETH Zürich Zürich, Switzerland.
  • Kobayashi R Australian National University Supercomputer Facility Canberra, Australia.
  • Koch H Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
  • Kongsted J Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
  • Krapp A Jotun A/S Sandefjord, Norway.
  • Kristensen K Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Ligabue A Computer Services: Networks and Systems, University of Modena and Reggio Emilia Modena, Italy.
  • Lutnæs OB Cisco Systems Lysaker, Norway.
  • Melo JI Physics Department, FCEyN-UBA and IFIBA-CONICET, Universidad de Buenos Aires Buenos Aires, Argentina.
  • Mikkelsen KV Department of Chemistry, University of Copenhagen, Copenhagen Denmark.
  • Myhre RH Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
  • Neiss C Department of Chemistry and Pharmacy, Friedrich-Alexander University Erlangen-Nürnberg Erlangen, Germany.
  • Nielsen CB Sun Chemical Køge, Denmark.
  • Norman P Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden.
  • Olsen J Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Olsen JM Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
  • Osted A Køge Gymnasium Køge, Denmark.
  • Packer MJ Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
  • Pawlowski F Institute of Physics, Kazimierz Wielki University Bydgoszcz, Poland.
  • Pedersen TB CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Provasi PF Department of Physics, University of Northeastern and IMIT-CONICET Corrientes, Argentina.
  • Reine S CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Rinkevicius Z Department of Theoretical Chemistry and Biology, School of Biotechnology and Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology Stockholm, Sweden.
  • Ruden TA Kjeller Software Community Oslo, Norway.
  • Ruud K CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
  • Rybkin VV Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
  • Sałek P PSS9 Development Cracow, Poland.
  • Samson CC Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
  • de Merás AS Institute of Molecular Science, University of Valencia Valencia, Spain.
  • Saue T Paul Sabatier University Toulouse, France.
  • Sauer SP Department of Chemistry, University of Copenhagen, Copenhagen Denmark.
  • Schimmelpfennig B Institute for Nuclear Waste Disposal, Karlsruhe Institute of Technology Karlsruhe, Germany.
  • Sneskov K Danske Bank Aarhus, Denmark.
  • Steindal AH CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
  • Sylvester-Hvid KO Danish Technological Institute Nano- and Microtechnology Production Taastrup, Denmark.
  • Taylor PR VLSCI and School of Chemistry, University of Melbourne Parkville, Australia.
  • Teale AM School of Chemistry, University of Nottingham Nottingham, UK.
  • Tellgren EI CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
  • Tew DP School of Chemistry, University of Bristol Bristol, UK.
  • Thorvaldsen AJ Department of Chemistry, Aarhus University Aarhus, Denmark.
  • Thøgersen L CLC bio Aarhus, Denmark.
  • Vahtras O Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
  • Watson MA Department of Chemistry, Princeton University Princeton, New Jersey.
  • Wilson DJ Department of Chemistry and La Trobe Institute for Molecular Sciences, La Trobe University Melbourne, Australia.
  • Ziolkowski M CoE for Next Generation Computing, Clemson University Clemson, South Carolina.
  • Agren H Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
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  • 2014-10-14
Published in:
  • Wiley interdisciplinary reviews. Computational molecular science. - 2014
English 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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