The Dalton quantum chemistry program system.
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Aidas K
Department of General Physics and Spectroscopy, Faculty of Physics, Vilnius University Vilnius, Lithuania.
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Angeli C
Department of Chemistry, University of Ferrara Ferrara, Italy.
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Bak KL
Aarhus University School of Engineering Aarhus, Denmark.
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Bakken V
Faculty of Mathematics and Natural Sciences, University of Oslo Oslo, Norway.
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Bast R
Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
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Boman L
EMGS ASA Trondheim, Norway.
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Christiansen O
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Cimiraglia R
Department of Chemistry, University of Ferrara Ferrara, Italy.
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Coriani S
Department of Chemical and Pharmaceutical Sciences, University of Trieste Trieste, Italy.
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Dahle P
Norwegian Computing Center Oslo, Norway.
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Dalskov EK
Systematic Aarhus, Denmark.
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Ekström U
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Enevoldsen T
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
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Eriksen JJ
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Ettenhuber P
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Fernández B
Department of Physical Chemistry and Center for Research in Biological Chemistry and Molecular Materials (CIQUS), University of Santiago de Compostela Santiago de Compostela, Spain.
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Ferrighi L
CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
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Fliegl H
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Frediani L
CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
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Hald K
Danske Bank Horsens, Denmark.
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Halkier A
CSC Scandihealth Aarhus, Denmark.
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Hättig C
Department of Theoretical Chemistry, Ruhr-University Bochum Bochum, Germany.
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Heiberg H
Norwegian Meteorological Institute Oslo, Norway.
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Helgaker T
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Hennum AC
Norwegian Defence Research Establishment Kjeller, Norway.
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Hettema H
Department of Philosophy, The University of Auckland Auckland, New Zealand.
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Hjertenæs E
Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
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Høst S
Department of Geoscience, Aarhus University Aarhus, Denmark.
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Høyvik IM
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Iozzi MF
University Centre of Information Technology, University of Oslo Oslo, Norway.
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Jansík B
VSB - Technical University of Ostrava Ostrava, Czech Republic.
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Jensen HJ
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
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Jonsson D
High-Performance Computing Group, UiT The Arctic University of Norway, Tromsø Norway.
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Jørgensen P
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Kauczor J
Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden.
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Kirpekar S
KVUC, Copenhagen Denmark.
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Kjærgaard T
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Klopper W
Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
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Knecht S
Laboratory of Physical Chemistry, ETH Zürich Zürich, Switzerland.
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Kobayashi R
Australian National University Supercomputer Facility Canberra, Australia.
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Koch H
Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
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Kongsted J
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
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Krapp A
Jotun A/S Sandefjord, Norway.
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Kristensen K
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Ligabue A
Computer Services: Networks and Systems, University of Modena and Reggio Emilia Modena, Italy.
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Lutnæs OB
Cisco Systems Lysaker, Norway.
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Melo JI
Physics Department, FCEyN-UBA and IFIBA-CONICET, Universidad de Buenos Aires Buenos Aires, Argentina.
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Mikkelsen KV
Department of Chemistry, University of Copenhagen, Copenhagen Denmark.
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Myhre RH
Department of Chemistry, Norwegian University of Science and Technology Trondheim, Norway.
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Neiss C
Department of Chemistry and Pharmacy, Friedrich-Alexander University Erlangen-Nürnberg Erlangen, Germany.
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Nielsen CB
Sun Chemical Køge, Denmark.
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Norman P
Department of Physics, Chemistry and Biology, Linköping University Linköping, Sweden.
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Olsen J
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Olsen JM
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
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Osted A
Køge Gymnasium Køge, Denmark.
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Packer MJ
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark Odense, Denmark.
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Pawlowski F
Institute of Physics, Kazimierz Wielki University Bydgoszcz, Poland.
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Pedersen TB
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Provasi PF
Department of Physics, University of Northeastern and IMIT-CONICET Corrientes, Argentina.
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Reine S
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Rinkevicius Z
Department of Theoretical Chemistry and Biology, School of Biotechnology and Swedish e-Science Research Center (SeRC), KTH Royal Institute of Technology Stockholm, Sweden.
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Ruden TA
Kjeller Software Community Oslo, Norway.
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Ruud K
CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
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Rybkin VV
Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
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Sałek P
PSS9 Development Cracow, Poland.
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Samson CC
Institute of Physical Chemistry, Karlsruhe Institute of Technology Karlsruhe, Germany.
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de Merás AS
Institute of Molecular Science, University of Valencia Valencia, Spain.
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Saue T
Paul Sabatier University Toulouse, France.
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Sauer SP
Department of Chemistry, University of Copenhagen, Copenhagen Denmark.
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Schimmelpfennig B
Institute for Nuclear Waste Disposal, Karlsruhe Institute of Technology Karlsruhe, Germany.
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Sneskov K
Danske Bank Aarhus, Denmark.
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Steindal AH
CTCC, Department of Chemistry, UiT The Arctic University of Norway, Tromsø Norway.
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Sylvester-Hvid KO
Danish Technological Institute Nano- and Microtechnology Production Taastrup, Denmark.
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Taylor PR
VLSCI and School of Chemistry, University of Melbourne Parkville, Australia.
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Teale AM
School of Chemistry, University of Nottingham Nottingham, UK.
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Tellgren EI
CTCC, Department of Chemistry, University of Oslo Oslo, Norway.
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Tew DP
School of Chemistry, University of Bristol Bristol, UK.
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Thorvaldsen AJ
Department of Chemistry, Aarhus University Aarhus, Denmark.
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Thøgersen L
CLC bio Aarhus, Denmark.
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Vahtras O
Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
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Watson MA
Department of Chemistry, Princeton University Princeton, New Jersey.
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Wilson DJ
Department of Chemistry and La Trobe Institute for Molecular Sciences, La Trobe University Melbourne, Australia.
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Ziolkowski M
CoE for Next Generation Computing, Clemson University Clemson, South Carolina.
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Agren H
Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology Stockholm, Sweden.
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Published in:
- Wiley interdisciplinary reviews. Computational molecular science. - 2014
English
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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Language
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Open access status
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hybrid
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Identifiers
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Persistent URL
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https://sonar.ch/global/documents/291694
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