The Dalton quantum chemistry program system

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Dokumenter

  • Kestutis Aidas
  • Celestino Angeli
  • Keld Lars Bak
  • Vebjørn Bakken
  • Radovan Bast
  • Linus Boman
  • Ove Christiansen
  • Renzo Cimiraglia
  • Sonia Coriani
  • Pål Dahle
  • Erik K. Dalskov
  • Ulf Ekström
  • Thomas Enevoldsen
  • Janus Juul Eriksen
  • Patrick Ettenhuber
  • Berta Fernández
  • Lara Ferrighi
  • Heike Fliegl
  • Luca Frediani
  • Kasper Hald
  • Asger Halkier
  • Christof Hättig
  • Hanne Heiberg
  • Trygve Helgaker
  • Alf Christian Hennum
  • Hinne Hettema
  • Eirik Hjertenæs
  • Stinne Høst
  • Ida-Marie Høyvik
  • Maria Francesca Iozzi
  • Branislav Jansik
  • Hans Jørgen Aagaard Jensen
  • Dan Jonsson
  • Poul Jørgensen
  • Joanna Kauczor
  • Sheela Kirpekar
  • Thomas Kjærgaard
  • Wim Klopper
  • Stefan Knecht
  • Rika Kobayashi
  • Henrik Koch
  • Jacob Kongsted
  • Andreas Krapp
  • Kasper Kristensen
  • Andrea Ligabue
  • Ola B. Lutnæs
  • Juan I. Melo
  • Rolf H. Myhre
  • Christian Neiss
  • Christian B. Nielsen
  • Patrick Norman
  • Jeppe Olsen
  • Jógvan Magnus Haugaard Olsen
  • Anders Osted
  • Martin J. Packer
  • Filip Pawlowski
  • Thomas B. Pedersen
  • Patricio F. Provasi
  • Simen Reine
  • Zilvinas Rinkevicius
  • Torgeir A. Ruden
  • Kenneth Ruud
  • Vladimir Rybkin
  • Pawel Salek
  • Claire C. M. Samson
  • Alfredo Sánchez de Merás
  • Trond Saue
  • Bernd Schimmelpfennig
  • Kristian Sneskov
  • Arnfinn H. Steindal
  • Kristian O. Sylvester–Hvid
  • Peter R. Taylor
  • Andrew M. Teale
  • Erik I. Tellgren
  • David P. Tew
  • Andreas J. Thorvaldsen
  • Lea Thøgersen
  • Olav Vahtras
  • Mark A. Watson
  • David J. D. Wilson
  • Marcin Ziolkowski
  • Hans Ågren
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, while magnetic resonance and optical activity can be studied in a gauge-origininvariant 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.
OriginalsprogEngelsk
TidsskriftWiley Interdisciplinary Reviews: Computational Molecular Science
Vol/bind4
Udgave nummer3
Sider (fra-til)269-284
Antal sider16
ISSN1759-0876
DOI
StatusUdgivet - 2014

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