Title

The Dalton Quantum Chemistry Program System

Authors

Kestutis Aidas, Vilnius University
Celestino Angeli, University of Ferrara
Keld L. Bak, Aarhus University
Vebjorn Bakken, University of Oslo
Radovan Bast, KTH Royal Institute of Technology
Linus Boman, EMGS ASA
Ove Christiansen, Aarhus University
Renzo Cimiraglia, University of Ferrara
Sonia Coriani, University of Trieste
Pal Dahle, Norwegian Computing Center
Erik K. Dalskov, Systematic
Ulf Ekstrom, University of Oslo
Thomas Enevoldsen, University of Southern Denmark
Janus J. Eriksen, Aarhus University
Patrick Ettenhuber, Aarhus University
Berta Fernandez, University of Santiago de Compostela
Lara Ferrighi, UiT The Arctic University of Norway
Heike Fliegl, University of Oslo
Luca Frediani, UiT The Arctic University of Norway
Kasper Hald, Danske Bank
Alsger Halkier, CSC Scandihealth
Christof Hattig, Ruhr–University Bochum
Hanne Heiberg, Norwegian Meterological Institute
Trygve Helgaker, University of Oslo
Alf Christian Hennum, Norwegian Defence Research Establishment
Hinne Hetema, University of Auckland
Eirik Hjertenaes, Norwegian University of Science and Technology
Stinne Host, Aarhus University
Ida-Marie Hoyvik, Aarhus University
Maria F. Iozzi, University of Oslo
Branislav Jansik, VSB – Technical University of Ostrava
Hans Jorgen A. Jensen, University of Southern Denmark
Dan Jonsson, UiT The Arctic University of Norway
Poul Jorgensen, Aarhus University
Joanna Kauczor, Linkoping University
Sheela Kirpekar, KVUC
Thomas Kjaergaard, Aarhus University
Wim Klopper, Karlsruhe Institute of Technology
Stefan Knecht, ETH Zurich
Rika Kobayashi, Australian National University
Henrik Koch, Norwegian University of Science and Technology
Jacob Kongsted, University of Southern Denmark
Andreas Krapp, Jotun A/S
Kasper Kristensen, Aarhus University
Andrea Ligabue, University of Modena and Reggio
Ola B. Lutnaes, Cisco Systems
Juan I. Melo, Universidad de Buenos Aires (UBA)
Kurt V. Mikkelsen, University of Copenhagen
Rolf H. Myhre, Norwegian University of Science and Technology
Christian Neiss, Friedrich-Alexander University Erlangen–Nurnberg
Christian B. Nielsen, Sun Chemical
Patrick Norman, Linkoping University
Jeppe Olsen, Aarhus University
Jogvan Magnus H. Olsen, University of Southern Denmark
Anders Osted, Køge Gymnasium
Martin J. Packer, University of Southern Denmark
Filip Pawlowski, Kazimierz Wielki University
Thomas B. Pedersen, University of Oslo
Patricio F. Provasi, University of Northeastern and IMITCONICET
Simen Reine, University of Oslo
Zilvinas Rinkevicius, KTH Royal Institute of Technology
Torgeir A. Ruden, Kjeller Software Community
Kenneth Ruud, UiT The Arctic University of Norway
Vladimir V. Rybkin, Karlsruhe Institute of Technology
Pawel Salek, PSS9 Development
Claire Samson, Karlsruhe Institute of Technology
Alfredo Sanchez de Meras, University of Valencia
Trond Saue, Paul Sabatier University
Stephan Sauer, University of Copenhagen
Bernd Schimmelpfennig, Karlsruhe Institute of Technology
Kristian Sneskov, Danske Bank
Arnfinn H. Steindal, UiT The Arctic University of Norway
Kristian O. Sylvester-Hvid, Danish Technological Institute
Peter R. Taylor, University of Melbourne
Andrew M. Teale, University of Nottingham
Erik I. Tellgren, University of Oslo
David P. Tew, University of Bristol
Andreas J. Thorvaldsen, Aarhus University
Lea Thogersen, CLC bio
Olav Vahtras, KTH Royal Institute of Technology
Mark A. Watson, Princeton University
David J. Wilson, La Trobe UniversityFollow
Marcin Ziolkowski, Clemson University
Hans Agren, KTH Royal Institute of Technology

Document Type

Article

Publication Date

5-2014

Publication Details

This article was originally published as:

Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R.,... Agren, H. (2014). The Dalton Quantum Chemistry Program System. WIREs Computational Molecular Science, 4(3), 269-284. doi:10.1002/wcms.1172

ISSN:1759-0884

ANZSRC / FoR Code

030701 Quantum Chemistry

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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At the time of writing David Wilson was affiliated with Avondale College as a Conjoint Lecturer.