Journal article

The DIRAC code for relativistic molecular calculations.

  • Saue T Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
  • Bast R Department of Information Technology, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Gomes ASP Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France.
  • Jensen HJA Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.
  • Visscher L Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands.
  • Aucar IA Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física-Facultad de Ciencias Exactas y Naturales, UNNE, Avda. Libertad 5460, W3404AAS Corrientes, Argentina.
  • Di Remigio R Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Dyall KG Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229, USA.
  • Eliav E School of Chemistry, Tel Aviv University, Ramat Aviv, Tel Aviv 69978, Israel.
  • Fasshauer E Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus, Denmark.
  • Fleig T Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
  • Halbert L Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France.
  • Hedegård ED Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden.
  • Helmich-Paris B Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
  • Iliaš M Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 974 01 Banská Bystrica, Slovakia.
  • Jacob CR Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry, Gaußstr. 17, 38106 Braunschweig, Germany.
  • Knecht S ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
  • Laerdahl JK Department of Microbiology, Oslo University Hospital, Oslo, Norway.
  • Vidal ML Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.
  • Nayak MK Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India.
  • Olejniczak M Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097 Warsaw, Poland.
  • Olsen JMH Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Pernpointner M Kybeidos GmbH, Heinrich-Fuchs-Str. 94, 69126 Heidelberg, Germany.
  • Senjean B Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands.
  • Shee A Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.
  • Sunaga A Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-city, Tokyo 192-0397, Japan.
  • van Stralen JNP Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands.
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  • 2020-06-04
Published in:
  • The Journal of chemical physics. - 2020
English DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster 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 for the inclusion of environmental effects through three different classes of increasingly sophisticated embedding approaches: the implicit solvation polarizable continuum model, the explicit polarizable embedding model, and the frozen density embedding model.
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  • English
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green
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https://folia.unifr.ch/global/documents/275135
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