Treffer: The DIRAC code for relativistic molecular calculations
Title:
The DIRAC code for relativistic molecular calculations
Authors:
Saue, Trond, Bast, Radovan, Severo Pereira Gomes, André, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustin, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loic, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Contributors:
Groupe THEO (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Communauté d'universités et établissements de Toulouse (Comue de Toulouse)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS), Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry [Tromsø], University of Tromsø (UiT)-University of Tromsø (UiT), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Centre for Advanced Study at the Norwegian Academy of Science and Letters, The Norwegian Academy of Science and Letters, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam [Amsterdam] (VU), Department of Chemistry and Pharmaceutical Sciences, Instituto de Modelado e Innovación Tecnológica (CONICET), Hylleraas Centre for Quantum Molecular Sciences (Hylleraas), Department of Chemistry [Oslo], Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO)-Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO), Dirac Solutions, School of Chemistry, Tel Aviv University (TAU), Department of Physics and Astronomy [Aarhus], Aarhus University [Aarhus], Division of Theoretical Chemistry, Max-Planck-Institut für Kohlenforschung (Coal Research), Max-Planck-Gesellschaft, Faculty of Natural Sciences, Matej Bel University (UMB), Institute of Physical and Theoretical Chemistry [Braunschweig], Technische Universität Braunschweig = Technical University of Braunschweig [Braunschweig], Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Department of Microbiology, Oslo University Hospital [Oslo], Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark, Danmarks Tekniske Universitet = Technical University of Denmark (DTU), Bhabha Atomic Research Centre (BARC), Department of Atomic Energy (Government of India), Government of India-Government of India, Centre of New Technologies, Uniwersytet Warszawski [Polska] = University of Warsaw [Poland] = Université de Varsovie [Pologne] (UW), Kybeidos GmbH, Instituut-Lorentz = Lorentz Institute, Universiteit Leiden = Leiden University, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry [Michigan], Michigan State University [East Lansing], Michigan State University System-Michigan State University System, Department of Chemistry, Tokyo Metropolitan University, Tokyo Metropolitan University [Tokyo] (TMU), French Ministry of Higher Education and Research, region Hauts de France council, and the European Regional Development Fund (ERDF) project CPER CLIMIBIO, Slovak Research and Development Agency and the Scientific Grant Agency, APVV19-0164 and VEGA 1/0562/20, respectively., Support by the Research Council of Norway through its Centres of Excellence scheme, Project No. 262695, and through its Mobility Grant scheme, Project No. 261873., Support of the Polish National Science Centre (Grant No. 2016/23/D/ST4/03217)., Support from CONICET by Grant No. PIP 112-20130100361 and FONCYT by Grant No. PICT 2016-2936, Financial support from the Research Council of Norway through its Centres of Excellence scheme(Project No. 262695)., Financial support from the European Commission (MetEmbed, Project No. 745967) and the Villum Foundation (Young Investigator Program, Grant No. 29412), Financial support from the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant No. 17J02767, and JSPS Overseas Challenge Program for Young Researchers, Grant No. 201880193., Financial support by the Deutsche Forschungsgemeinschaft (DFG)., Funding by the Deutsche Forschungsgemeinschaft (DFG) and the Agence Nationale de la Recherche (ANR) through various programs, This research used resources of the High Performance Computing Center of the Matej Bel University in Banska Bystrica using the HPC infrastructureacquired in Project Nos. ITMS 26230120002 and 26210120002 (Slovak Infrastructure for High Performance Computing) supported by the Research and Development Operational Programme funded by the ERDF, ANR-16-IDEX-0004,ULNE,ULNE(2016), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011)
Source:
The Journal of Chemical Physics. 152:204104-204104
Publisher Information:
CCSD; American Institute of Physics, 2020.
Publication Year:
2020
Collection:
collection:UNIV-TLSE3
collection:IRSAMC
collection:LCPQ
collection:CNRS
collection:ENSC-MONTPELLIER
collection:ICG
collection:LCPQ_GMO
collection:INC-CNRS
collection:CHIMIE
collection:UNIV-MONTPELLIER
collection:UNIV-LILLE
collection:TEST-HALCNRS
collection:PHLAM
collection:PHLAM-PCMT
collection:ANR
collection:UNIV-UT3
collection:UT3-INP
collection:UT3-TOULOUSEINP
collection:UM-2015-2021
collection:IRSAMC
collection:LCPQ
collection:CNRS
collection:ENSC-MONTPELLIER
collection:ICG
collection:LCPQ_GMO
collection:INC-CNRS
collection:CHIMIE
collection:UNIV-MONTPELLIER
collection:UNIV-LILLE
collection:TEST-HALCNRS
collection:PHLAM
collection:PHLAM-PCMT
collection:ANR
collection:UNIV-UT3
collection:UT3-INP
collection:UT3-TOULOUSEINP
collection:UM-2015-2021
Subject Terms:
Original Identifier:
ARXIV: 2002.06121
HAL: hal-02481706
HAL: hal-02481706
Document Type:
Zeitschrift
article<br />Journal articles
Language:
English
ISSN:
0021-9606
1089-7690
1089-7690
Relation:
info:eu-repo/semantics/altIdentifier/arxiv/2002.06121; info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0004844
DOI:
10.1063/5.0004844
Access URL:
Rights:
info:eu-repo/semantics/OpenAccess
Accession Number:
edshal.hal.02481706v2
Database:
HAL
Weitere Informationen
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.