The Dalton quantum chemistry program system.

Kestutis Aidas Celestino Angeli 1 Keld L Bak Vebjørn Bakken Radovan Bast 2, 3 Linus Boman 4 Ove Christiansen Renzo Cimiraglia 1 Sonia Coriani Pål Dahle Erik K Dalskov Ulf Ekström 5 Thomas Enevoldsen Janus J Eriksen 6 Patrick Ettenhuber Berta Fernández Lara Ferrighi Heike Fliegl 7 Luca Frediani Kasper Hald Asger Halkier Christof Hättig Hanne Heiberg 8 Trygve Helgaker 2 Alf Christian Hennum Hinne Hettema Eirik Hjertenæs Stinne Høst Ida-Marie Høyvik Maria Francesca Iozzi Branislav Jansík 9 Hans Jørgen Aa Jensen 10 Dan Jonsson Poul Jørgensen Joanna Kauczor Sheela Kirpekar Thomas Kjærgaard Wim Klopper 11 Stefan Knecht 12 Rika Kobayashi 13 Henrik Koch Jacob Kongsted Andreas Krapp 14 Kasper Kristensen 15 Andrea Ligabue 16 Ola B Lutnæs Juan I Melo 17 Kurt V Mikkelsen Rolf H Myhre Christian Neiss Christian B Nielsen Patrick Norman Jeppe Olsen 18 Jógvan Magnus H Olsen 18 Anders Osted Martin J Packer Filip Pawlowski 19 Thomas B Pedersen Patricio F Provasi Simen Reine Zilvinas Rinkevicius Torgeir A Ruden Kenneth Ruud 20 Vladimir V Rybkin 21 Pawel Sałek Claire C M Samson Alfredo Sánchez de Merás Trond Saue 3 Stephan P A Sauer 22 Bernd Schimmelpfennig 23 Kristian Sneskov Arnfinn H Steindal Kristian O Sylvester-Hvid Peter R Taylor 24 Andrew M Teale 25, 2 Erik I Tellgren David P Tew 11 Andreas J Thorvaldsen Lea Thøgersen Olav Vahtras Mark A Watson David J D Wilson Marcin Ziolkowski Hans Agren 26
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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Submitted on : Friday, November 14, 2014 - 3:03:33 PM
Last modification on : Wednesday, October 23, 2019 - 1:30:21 AM

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Kestutis Aidas, Celestino Angeli, Keld L Bak, Vebjørn Bakken, Radovan Bast, et al.. The Dalton quantum chemistry program system.. Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2014, 4 (3), pp.269-284. ⟨10.1002/wcms.1172⟩. ⟨hal-01082875⟩

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