The Dalton quantum chemistry program system

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autor(en): 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
Zeitschrift: Wiley Interdisciplinary Reviews: Computational Molecular Science
Verlag: John Wiley & Sons Inc.
Jahr der Veröffentlichung: 2013
Band: null
Heftnummer: null
Seitenbereich: -
ISSN: 1759-0876
eISSN: 1759-0884


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.



FAU-Autoren / FAU-Herausgeber

Neiß, Christian Dr.
Lehrstuhl für Theoretische Chemie


Autor(en) der externen Einrichtung(en)
Aarhus University
Australian National University (ANU)
Cisco Systems, Inc.
CLC bio
Clemson University
CSC Scandihealth A/S
Danish Technological Institute (DTI) / Teknologisk Institut
Danske Bank
École Polytechnique Fédérale de Lausanne (EPFL)
Electromagnetic Geoservices ASA (EMGS)
Jotun Group
Karlsruhe Institute of Technology (KIT)
Kazimierz Wielki University in Bydgoszcz / Uniwersytet Kazimierza Wielkiego w Bydgoszcz (UKW)
Københavns Voksen Uddannelses Center (KVUC)
Køge Gymnasium
La Trobe University
Linköping University
Northeastern University
Norwegian Computing Center / Norsk Regnesentral
Norwegian Defence Research Establishment / Forsvarets forskningsinstitutt (FFI)
Norwegian Meteorological Institute / Meteorologisk institutt
NTNU Trondheim - Norwegian University of Science and Technology
Princeton University
PSS9 Development
Royal Institute of Technology / Kungliga Tekniska Högskolan (KTH)
Ruhr-Universität Bochum (RUB)
Sun Chemical
Systematic A/S
Technical University of Ostrava / Vysoká škola báňská - Technická univerzita Ostrava
The University of Melbourne
Universidad de Buenos Aires (UBA) / University of Buenos Aires
Universidade de Santiago Compostela (USC)
Università degli Studi di Ferrara
Università degli Studi di Modena e Reggio Emilia (UNIMORE)
Università degli Studi di Trieste
Université Toulouse III - Paul Sabatier
University of Auckland
University of Bristol
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University of Oslo
University of Southern Denmark / Syddansk Universitet
University of Tromsø
University of València / Universitat de València


Zitierweisen

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): -.

BibTeX: 

Zuletzt aktualisiert 2019-09-04 um 14:50