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Aidas, K.; Angeli, C.; Bak, K.L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E.K.; Ekström, U.; Enevoldsen, T.; Eriksen, J.J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H. (...) Ågren, H. "The Dalton quantum chemistry program system" (2014) Wiley Interdisciplinary Reviews: Computational Molecular Science. 4(3):269-284
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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.

Registro:

Documento: Artículo
Título:The Dalton quantum chemistry program system
Autor:Aidas, K.; Angeli, C.; Bak, K.L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; Cimiraglia, R.; Coriani, S.; Dahle, P.; Dalskov, E.K.; Ekström, U.; Enevoldsen, T.; Eriksen, J.J.; Ettenhuber, P.; Fernández, B.; Ferrighi, L.; Fliegl, H.; Frediani, L.; Hald, K.; Halkier, A.; Hättig, C.; Heiberg, H.; Helgaker, T.; Hennum, A.C.; Hettema, H.; Hjertenæs, E.; Høst, S.; Høyvik, I.-M.; Iozzi, M.F.; Jansík, B.; Jensen, H.J.A.; 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.B.; Melo, J.I.; Mikkelsen, K.V.; Myhre, R.H.; Neiss, C.; Nielsen, C.B.; Norman, P.; Olsen, J.; Olsen, J.M.H.; Osted, A.; Packer, M.J.; Pawlowski, F.; Pedersen, T.B.; Provasi, P.F.; Reine, S.; Rinkevicius, Z.; Ruden, T.A.; Ruud, K.; Rybkin, V.V.; Sałek, P.; Samson, C.C.M.; de Merás, A.S.; Saue, T.; Sauer, S.P.A.; Schimmelpfennig, B.; Sneskov, K.; Steindal, A.H.; Sylvester-Hvid, K.O.; Taylor, P.R.; Teale, A.M.; Tellgren, E.I.; Tew, D.P.; Thorvaldsen, A.J.; Thøgersen, L.; Vahtras, O.; Watson, M.A.; Wilson, D.J.D.; Ziolkowski, M.; Ågren, H.
Filiación:Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University, Vilnius, Lithuania
Department of Chemistry, University of Ferrara, Ferrara, Italy
Aarhus University School of Engineering, Aarhus, Denmark
Faculty of Mathematics and Natural Sciences, University of Oslo, Oslo, Norway
Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, Stockholm, Sweden
EMGS ASA, Trondheim, Norway
Department of Chemistry, Aarhus University, Aarhus, Denmark
Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste, Italy
Norwegian Computing Center, Oslo, Norway
Systematic, Aarhus, Denmark
CTCC, Department of Chemistry, University of Oslo, Oslo, Norway
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark
Department of Physical Chemistry and Center for Research in Biological Chemistry, Molecular Materials (CIQUS), University of Santiago de Compostela, Santiago de Compostela, Spain
CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø, Norway
Danske Bank, Horsens, Denmark
CSC Scandihealth, Aarhus, Denmark
Department of Theoretical Chemistry, Ruhr-University Bochum, Bochum, Germany
Norwegian Meteorological Institute, Oslo, Norway
Norwegian Defence Research Establishment, Kjeller, Norway
Department of Philosophy, The University of Auckland, Auckland, New Zealand
Department of Chemistry, Norwegian University of Science and Technology, Trondheim, Norway
Department of Geoscience, Aarhus University, Aarhus, Denmark
University Centre of Information Technology, University of Oslo, Oslo, Norway
VSB - Technical University of Ostrava, Ostrava, Czech Republic
High-Performance Computing Group, UiT The Arctic University of Norway, Tromsø, Norway
Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden
KVUC, Copenhagen, Denmark
Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany
Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland
Australian National University Supercomputer Facility, Canberra, Australia
Jotun A/S, Sandefjord, Norway
Computer Services: Networks and Systems, University of Modena and Reggio Emilia, Modena, Italy
Cisco Systems, Lysaker, Norway
Physics Department, FCEyN-UBA and IFIBA-CONICET, Universidad de Buenos Aires, Buenos Aires, Argentina
Department of Chemistry, University of Copenhagen, Copenhagen, Denmark
Department of Chemistry and Pharmacy, Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, Germany
Sun Chemical, Køge, Denmark
Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden
Køge Gymnasium, Køge, Denmark
Institute of Physics, Kazimierz Wielki University, Bydgoszcz, Poland
Department of Physics, University of Northeastern and IMIT-CONICET, Corrientes, Argentina
Department of Theoretical Chemistry and Biology, School of Biotechnology and Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology, Stockholm, Sweden
Kjeller Software Community, Oslo, Norway
PSS9 Development, Cracow, Poland
Institute of Molecular Science, University of Valencia, Valencia, Spain
Paul Sabatier University, Toulouse, France
Institute for Nuclear Waste Disposal, Karlsruhe Institute of Technology, Karlsruhe, Germany
Danske Bank, Aarhus, Denmark
Danish Technological Institute Nano- and Microtechnology Production, Taastrup, Denmark
VLSCI and School of Chemistry, University of Melbourne, Parkville, Australia
School of Chemistry, University of Nottingham, Nottingham, United Kingdom
School of Chemistry, University of Bristol, Bristol, United Kingdom
CLC bio, Aarhus, Denmark
Department of Chemistry, Princeton University, Princeton, NJ, United States
Department of Chemistry and La Trobe Institute for Molecular Sciences, La Trobe University, Melbourne, Australia
CoE for Next Generation Computing, Clemson University, Clemson, SC, United States
Palabras clave:Electronic structure; Magnetic resonance; Molecular dynamics; Numerical methods; Quantum theory; Two photon processes; Configuration interactions; Dielectric medium; Frequency dependent; Geometry optimization; Molecular gradient; Molecular properties; Multiconfigurational self-consistent fields; Vibrational study; Quantum chemistry
Año:2014
Volumen:4
Número:3
Página de inicio:269
Página de fin:284
DOI: http://dx.doi.org/10.1002/wcms.1172
Título revista:Wiley Interdisciplinary Reviews: Computational Molecular Science
Título revista abreviado:Wiley Interdiscip. Rev. Comput. Mol. Sci.
ISSN:17590876
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_17590876_v4_n3_p269_Aidas

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Citas:

---------- APA ----------
Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., Christiansen, O.,..., Ågren, H. (2014) . The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews: Computational Molecular Science, 4(3), 269-284.
http://dx.doi.org/10.1002/wcms.1172
---------- CHICAGO ----------
Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., et al. "The Dalton quantum chemistry program system" . Wiley Interdisciplinary Reviews: Computational Molecular Science 4, no. 3 (2014) : 269-284.
http://dx.doi.org/10.1002/wcms.1172
---------- MLA ----------
Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., et al. "The Dalton quantum chemistry program system" . Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4, no. 3, 2014, pp. 269-284.
http://dx.doi.org/10.1002/wcms.1172
---------- VANCOUVER ----------
Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., et al. The Dalton quantum chemistry program system. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2014;4(3):269-284.
http://dx.doi.org/10.1002/wcms.1172