The Dalton quantum chemistry program system

Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekstrom U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernandez B, Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hattig C, Heiberg H, Helgaker T, Hennum AC, Hettema H, Hjertenaes E, Host S, Hoyvik IM, Iozzi MF, Jansik B, Jensen HJA, Jonsson D, Jorgensen P, Kauczor J, Kirpekar S, Kjrgaard T, Klopper W, Knecht S, Kobayashi R, Koch H, Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnaes OB, Melo JI, Mikkelsen KV, Myhre RH, Neiß C, Nielsen CB, Norman P, Olsen J, Olsen JMH, Osted A, Packer MJ, Pawlowski F, Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Salek P, Samson CCM, De Meras AS, Saue T, Sauer SPA, Schimmelpfennig B, Sneskov K, Steindal AH, Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thogersen L, Vahtras O, Watson MA, Wilson DJD, Ziolkowski M, Agren H (2013)

Publication Type: Journal article, Original article

Publication year: 2013

Journal

Original Authors: Aidas K., Angeli C., Bak K., Bakken V., Bast R., Boman L., Christiansen O., Cimiraglia R., Coriani S., Dahle P., Dalskov E., Ekström U., Enevoldsen T., Eriksen J., Ettenhuber P., Fernández B., Ferrighi L., Fliegl H., Frediani L., Hald K., Halkier A., Hättig C., Heiberg H., Helgaker T., Hennum A., Hettema H., Hjertenæs E., Høst S., Høyvik I., Iozzi M., Jansík B., Jensen H., Jonsson D., Jørgensen P., Kauczor J., Kirpekar S., Kjærgaard T., Klopper W., Knecht S., Kobayashi R., Koch H., Kongsted J., Krapp A., Kristensen K., Ligabue A., Lutnæs O., Melo J., Mikkelsen K., Myhre R., Neiss C., Nielsen C., Norman P., Olsen J., Olsen J., Osted A., Packer M., Pawlowski F., Pedersen T., Provasi P., Reine S., Rinkevicius Z., Ruden T., Ruud K., Rybkin V., Sałek P., Samson C., de Merás A., Saue T., Sauer S., Schimmelpfennig B., Sneskov K., Steindal A., Sylvester-Hvid K., Taylor P., Teale A., Tellgren E., Tew D., Thorvaldsen A., Thøgersen L., Vahtras O., Watson M., Wilson D., Ziolkowski M., Ågren H.

Publisher: John Wiley & Sons Inc.

Book Volume: null

Pages Range: -

Journal Issue: null

DOI: 10.1002/wcms.1172

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. © 2013 John Wiley & Sons, Ltd.

Authors with CRIS profile

Involved external institutions

University of Oslo Norway (NO) University of Southern Denmark / Syddansk Universitet Denmark (DK) Danske Bank Denmark (DK) Universitetet i Tromsø / The Arctic University of Norway (UiT) Norway (NO) Danish Technological Institute (DTI) / Teknologisk Institut Denmark (DK) The University of Melbourne Australia (AU) University of Nottingham United Kingdom (GB) University of Bristol United Kingdom (GB) Aarhus University Denmark (DK) CLC bio Denmark (DK) Royal Institute of Technology / Kungliga Tekniska Högskolan (KTH) Sweden (SE) Princeton University United States (USA) (US) La Trobe University Australia (AU) Clemson University United States (USA) (US) Università degli Studi di Ferrara Italy (IT) Electromagnetic Geoservices ASA (EMGS) Norway (NO) Università degli Studi di Trieste Italy (IT) Norwegian Computing Center / Norsk Regnesentral Norway (NO) Systematic A/S Denmark (DK) Universidade de Santiago Compostela (USC) Spain (ES) CSC Scandihealth A/S Denmark (DK) Ruhr-Universität Bochum (RUB) Germany (DE) Norwegian Meteorological Institute / Meteorologisk institutt Norway (NO) Norwegian Defence Research Establishment / Forsvarets forskningsinstitutt (FFI) Norway (NO) University of Auckland New Zealand (NZ) NTNU Trondheim - Norwegian University of Science and Technology Norway (NO) Technical University of Ostrava / Vysoká škola báňská - Technická univerzita Ostrava Czech Republic (CZ) Linköping University Sweden (SE) Københavns Voksen Uddannelses Center (KVUC) Denmark (DK) Karlsruhe Institute of Technology (KIT) Germany (DE) École Polytechnique Fédérale de Lausanne (EPFL) Switzerland (CH) Australian National University (ANU) Australia (AU) Jotun Group Norway (NO) Università degli Studi di Modena e Reggio Emilia (UNIMORE) Italy (IT) Cisco Systems, Inc. United States (USA) (US) Universidad de Buenos Aires (UBA) / University of Buenos Aires Argentina (AR) University of Copenhagen Denmark (DK) Sun Chemical United States (USA) (US) Køge Gymnasium Denmark (DK) Kazimierz Wielki University in Bydgoszcz / Uniwersytet Kazimierza Wielkiego w Bydgoszcz (UKW) Poland (PL) Northeastern University United States (USA) (US) PSS9 Development Poland (PL) University of València / Universitat de València Spain (ES) Université Toulouse III - Paul Sabatier France (FR)

How to cite

APA:

Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L.,... Agren, H. (2013). The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, null(null), -. https://dx.doi.org/10.1002/wcms.1172

MLA:

Aidas, Kestutis, et al. "The Dalton quantum chemistry program system." Wiley Interdisciplinary Reviews: Computational Molecular Science null.null (2013): -.

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