The DIRAC code for relativistic molecular calculations
LillOA (Université de Lille (University Of Lille))
Abstract
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, coupled cluster and electron propagator theory. At the self-consistent-field level a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module. It allows the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding, and frozen density embedding models. DIRAC was one of the earliest codes for relativistic molecular calculations and remains a reference in its field.
Authors 26
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Centre National de la Recherche Scientifique · Université Toulouse III - Paul Sabatier · Laboratoire de Chimie et Physique Quantiques
Affiliation as printed
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS—Université Toulouse III-Paul Sabatier 1 , 118 Route de Narbonne, F-31062 Toulouse, France
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Centre for Arctic Gas Hydrate, Environment and Climate · UiT The Arctic University of Norway
Affiliation as printed
Department of Information Technology, UiT The Arctic University of Norway 2 , N-9037 Tromsø, Norway
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Centre National de la Recherche Scientifique · Université de Lille · Laboratoire de Physique des Lasers, Atomes et Molécules
Affiliation as printed
Université de Lille, CNRS, UMR 8523—PhLAM—Physique des Lasers 3 , Atomes et Molécules, F-59000 Lille, France
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Norwegian Academy of Science and Letters · University of Southern Denmark · Centre for Advanced Study
Affiliation as printed
Centre for Advanced Study at the Norwegian Academy of Science and Letters (Oslo, Norway - Norway)
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark 4 , DK-5230 Odense M, Denmark
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Affiliation as printed
Amsterdam Center for Multiscale Modeling (Department of Theoretical Chemistry Faculty of Sciences Vrije Universiteit Amsterdam De Boelelaan 1083, 1081 HV Amsterdam - Netherlands)
Department of Chemistry and Pharmaceutical Sciences (Netherlands)
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Consejo Nacional de Investigaciones Científicas y Técnicas · National University of the Northeast · Fundación Ciencias Exactas y Naturales
Affiliation as printed
Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física—Facultad de Ciencias Exactas y Naturales 6 , UNNE, Avda. Libertad 5460, W3404AAS Corrientes, Argentina
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Dirac Solutions (United States)
Affiliation as printed
Dirac Solutions (10527 NW Lost Park Drive, Portland, OR 97229 - United States)
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Affiliation as printed
School of Chemistry, Tel Aviv University 9 , Ramat Aviv, Tel Aviv 69978, Israel
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Affiliation as printed
Department of Physics and Astronomy, Aarhus University 10 , Ny Munkegade 120, 8000 Aarhus, Denmark
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Centre National de la Recherche Scientifique · Université Toulouse III - Paul Sabatier · Laboratoire de Chimie et Physique Quantiques
Affiliation as printed
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS—Université Toulouse III-Paul Sabatier 1 , 118 Route de Narbonne, F-31062 Toulouse, France
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Centre National de la Recherche Scientifique · Université de Lille · Laboratoire de Physique des Lasers, Atomes et Molécules
Affiliation as printed
Université de Lille, CNRS, UMR 8523—PhLAM—Physique des Lasers 3 , Atomes et Molécules, F-59000 Lille, France
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Affiliation as printed
Division of Theoretical Chemistry, Lund University, Chemical Centre 11 , P.O. Box 124, SE-221 00 Lund, Sweden
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Max Planck Society · Max-Planck-Institut für Kohlenforschung
Affiliation as printed
Max-Planck-Institut für Kohlenforschung 12 , Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
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Affiliation as printed
Department of Chemistry, Faculty of Natural Sciences, Matej Bel University 13 , Tajovského 40, 974 01 Banská Bystrica, Slovakia
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Technische Universität Braunschweig
Affiliation as printed
Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry 14 , Gaußstr. 17, 38106 Braunschweig, Germany
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ETH Zurich · Laboratory of Physical Chemistry
Affiliation as printed
ETH Zürich, Laboratorium für Physikalische Chemie 15 , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
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Affiliation as printed
Department of Microbiology, Oslo University Hospital 16 , Oslo, Norway
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Technical University of Denmark
Affiliation as printed
Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark (DK-2800 Kgs. Lyngby - Denmark)
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Affiliation as printed
Theoretical Chemistry Section, Bhabha Atomic Research Centre 18 , Trombay, Mumbai 400085, India
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Affiliation as printed
Centre of New Technologies, University of Warsaw 19 , S. Banacha 2c, 02-097 Warsaw, Poland
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UiT The Arctic University of Norway
Affiliation as printed
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway 7 , N-9037 Tromsø, Norway
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Affiliation as printed
Kybeidos GmbH 20 , Heinrich-Fuchs-Str. 94, 69126 Heidelberg, Germany
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Leiden University · Vrije Universiteit Amsterdam
Affiliation as printed
Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam 5 , NL-1081HV Amsterdam, The Netherlands
Instituut-Lorentz, Universiteit Leiden 21 , P.O. Box 9506, 2300 RA Leiden, The Netherlands
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Affiliation as printed
Department of Chemistry, University of Michigan 22 , Ann Arbor, Michigan 48109, USA
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Affiliation as printed
Department of Chemistry, Tokyo Metropolitan University (Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Ohsawa, Hachioji, Tokio192-0397 Japan - Japan)
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Affiliation as printed
Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam 5 , NL-1081HV Amsterdam, The Netherlands