The Dalton quantum chemistry program system Academic Article uri icon

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.

authors

  • 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
  • Hennum, Alf Christian
  • Hettema, Hinne
  • Hjertenaes, Eirik
  • Høst, Stinne
  • Høyvik, Ida-Marie
  • Iozzi, Maria Francesca
  • Jansík, Branislav
  • Jensen, Hans Jørgen Aa
  • Jonsson, Dan
  • Jørgensen, Poul
  • Kauczor, Joanna
  • Kirpekar, Sheela
  • Kjaergaard, Thomas
  • Klopper, Wim
  • Knecht, Stefan
  • Kobayashi, Rika
  • Koch, Henrik
  • Kongsted, Jacob
  • Krapp, Andreas
  • Kristensen, Kasper
  • Ligabue, Andrea
  • Lutnaes, Ola B
  • Melo, Juan I
  • Mikkelsen, Kurt V
  • Myhre, Rolf H
  • Neiss, Christian
  • Nielsen, Christian B
  • Norman, Patrick
  • Olsen, Jeppe
  • Olsen, Jógvan Magnus H
  • Osted, Anders
  • Packer, Martin J
  • Pawlowski, Filip
  • Pedersen, Thomas B
  • Provasi, Patricio F
  • Reine, Simen
  • Rinkevicius, Zilvinas
  • Ruden, Torgeir A
  • Ruud, Kenneth
  • Rybkin, Vladimir V
  • Sałek, Pawel
  • Samson, Claire CM
  • de Merás, Alfredo Sánchez
  • Saue, Trond
  • Sauer, Stephan PA
  • Schimmelpfennig, Bernd
  • Sneskov, Kristian
  • Steindal, Arnfinn H
  • Sylvester-Hvid, Kristian O
  • Taylor, Peter R
  • Teale, Andrew M
  • Tellgren, Erik I
  • Tew, David P
  • Thorvaldsen, Andreas J
  • Thøgersen, Lea
  • Vahtras, Olav
  • Watson, Mark A
  • Wilson, David JD
  • Ziolkowski, Marcin
  • Ågren, Hans

publication date

  • May 2014