The Dalton quantum chemistry program system

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.

doi:10.1002/wcms.1172

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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" (2013) Wiley Interdisciplinary Reviews: Computational Molecular Science

https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_17590876_v_n_p_Aidas

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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.

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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 and 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 UK School of Chemistry University of Bristol Bristol UK CLC bio Aarhus Denmark Department of Chemistry Princeton University Princeton, New Jersey Department of Chemistry and La Trobe Institute for Molecular Sciences La Trobe University Melbourne Australia CoE for Next Generation Computing Clemson University Clemson, South Carolina
Idioma:	Inglés
Año:	2013
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_v_n_p_Aidas

Citas:

---------- APA ----------

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

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---------- 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. 2013.
http://dx.doi.org/10.1002/wcms.1172