The DIRAC code for relativistic molecular calculations
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, electr...
Published in: | The Journal of Chemical Physics |
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Language: | English |
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American Institute of Physics
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Online Access: | http://hdl.handle.net/11336/109568 |
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QUANTUM CHEMISTRY SOFTWARE ELECTRONIC STRUCTURE RELATIVISTIC MOLECULAR CALCULATIONS MOLECULAR PROPERTIES ENVIRONMENTAL EFFECTS https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
spellingShingle |
QUANTUM CHEMISTRY SOFTWARE ELECTRONIC STRUCTURE RELATIVISTIC MOLECULAR CALCULATIONS MOLECULAR PROPERTIES ENVIRONMENTAL EFFECTS https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 Saue, Trond Bast, Radovan Gomes, André Severo Pereira Jensen, Hans Jorgen Aa. Visscher, Lucas Aucar, Ignacio Agustín Di Remigio, Roberto Dyall, Kenneth G. Eliav, Ephraim Fasshauer, Elke Fleig, Timo Halbert, Loïc Hedegård, Erik Donovan Helmich-Paris, Benjamin Ilias, Miroslav Jacob, Christoph R. Knecht, Stefan Laerdahl, Jon K. Vidal, Marta L. Nayak, Malaya K. Olejniczak, Malgorzata Olsen, Jógvan Magnus Haugaard Pernpointner, Markus Senjean, Bruno Shee, Avijit Sunaga, Ayaki van Stralen, Joost N. P. The DIRAC code for relativistic molecular calculations |
topic_facet |
QUANTUM CHEMISTRY SOFTWARE ELECTRONIC STRUCTURE RELATIVISTIC MOLECULAR CALCULATIONS MOLECULAR PROPERTIES ENVIRONMENTAL EFFECTS https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
description |
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. Fil: Saue, Trond. Université Paul Sabatier; Francia. Centre National de la Recherche Scientifique; Francia Fil: Bast, Radovan. Uit The Arctic University Of Norway; Noruega Fil: Gomes, André Severo Pereira. University Of Lille.; Francia. Centre National de la Recherche Scientifique; Francia Fil: Jensen, Hans Jorgen Aa. University of Southern Denmark; Dinamarca Fil: Visscher, Lucas. Vrije Universiteit Amsterdam; Países Bajos Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Di Remigio, Roberto. Uit The Arctic University of Norway; Noruega Fil: Dyall, Kenneth G. Dirac Solutions; Estados Unidos Fil: Eliav, Ephraim. ... |
format |
Article in Journal/Newspaper |
author |
Saue, Trond Bast, Radovan Gomes, André Severo Pereira Jensen, Hans Jorgen Aa. Visscher, Lucas Aucar, Ignacio Agustín Di Remigio, Roberto Dyall, Kenneth G. Eliav, Ephraim Fasshauer, Elke Fleig, Timo Halbert, Loïc Hedegård, Erik Donovan Helmich-Paris, Benjamin Ilias, Miroslav Jacob, Christoph R. Knecht, Stefan Laerdahl, Jon K. Vidal, Marta L. Nayak, Malaya K. Olejniczak, Malgorzata Olsen, Jógvan Magnus Haugaard Pernpointner, Markus Senjean, Bruno Shee, Avijit Sunaga, Ayaki van Stralen, Joost N. P. |
author_facet |
Saue, Trond Bast, Radovan Gomes, André Severo Pereira Jensen, Hans Jorgen Aa. Visscher, Lucas Aucar, Ignacio Agustín Di Remigio, Roberto Dyall, Kenneth G. Eliav, Ephraim Fasshauer, Elke Fleig, Timo Halbert, Loïc Hedegård, Erik Donovan Helmich-Paris, Benjamin Ilias, Miroslav Jacob, Christoph R. Knecht, Stefan Laerdahl, Jon K. Vidal, Marta L. Nayak, Malaya K. Olejniczak, Malgorzata Olsen, Jógvan Magnus Haugaard Pernpointner, Markus Senjean, Bruno Shee, Avijit Sunaga, Ayaki van Stralen, Joost N. P. |
author_sort |
Saue, Trond |
title |
The DIRAC code for relativistic molecular calculations |
title_short |
The DIRAC code for relativistic molecular calculations |
title_full |
The DIRAC code for relativistic molecular calculations |
title_fullStr |
The DIRAC code for relativistic molecular calculations |
title_full_unstemmed |
The DIRAC code for relativistic molecular calculations |
title_sort |
dirac code for relativistic molecular calculations |
publisher |
American Institute of Physics |
url |
http://hdl.handle.net/11336/109568 |
long_lat |
ENVELOPE(-66.867,-66.867,-68.167,-68.167) ENVELOPE(-12.333,-12.333,-71.333,-71.333) ENVELOPE(-56.317,-56.317,-63.467,-63.467) ENVELOPE(-59.717,-59.717,-62.567,-62.567) ENVELOPE(-44.716,-44.716,-60.783,-60.783) |
geographic |
Arctic Norway Argentina Nordeste Noruega Bajos Ephraim Hartree |
geographic_facet |
Arctic Norway Argentina Nordeste Noruega Bajos Ephraim Hartree |
genre |
Arctic University of Norway UiT The Arctic University of Norway |
genre_facet |
Arctic University of Norway UiT The Arctic University of Norway |
op_relation |
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/5.0004844 info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0004844 http://hdl.handle.net/11336/109568 Saue, Trond; Bast, Radovan; Gomes, André Severo Pereira; Jensen, Hans Jorgen Aa.; Visscher, Lucas; et al.; The DIRAC code for relativistic molecular calculations; American Institute of Physics; Journal of Chemical Physics; 152; 20; 5-2020; 204104-204104 0021-9606 CONICET Digital CONICET |
op_rights |
info:eu-repo/semantics/embargoedAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ |
op_doi |
https://doi.org/10.1063/5.0004844 |
container_title |
The Journal of Chemical Physics |
container_volume |
152 |
container_issue |
20 |
_version_ |
1779321314888122368 |
spelling |
ftconicet:oai:ri.conicet.gov.ar:11336/109568 2023-10-09T21:56:30+02:00 The DIRAC code for relativistic molecular calculations Saue, Trond Bast, Radovan Gomes, André Severo Pereira Jensen, Hans Jorgen Aa. Visscher, Lucas Aucar, Ignacio Agustín Di Remigio, Roberto Dyall, Kenneth G. Eliav, Ephraim Fasshauer, Elke Fleig, Timo Halbert, Loïc Hedegård, Erik Donovan Helmich-Paris, Benjamin Ilias, Miroslav Jacob, Christoph R. Knecht, Stefan Laerdahl, Jon K. Vidal, Marta L. Nayak, Malaya K. Olejniczak, Malgorzata Olsen, Jógvan Magnus Haugaard Pernpointner, Markus Senjean, Bruno Shee, Avijit Sunaga, Ayaki van Stralen, Joost N. P. application/pdf http://hdl.handle.net/11336/109568 eng eng American Institute of Physics info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/5.0004844 info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0004844 http://hdl.handle.net/11336/109568 Saue, Trond; Bast, Radovan; Gomes, André Severo Pereira; Jensen, Hans Jorgen Aa.; Visscher, Lucas; et al.; The DIRAC code for relativistic molecular calculations; American Institute of Physics; Journal of Chemical Physics; 152; 20; 5-2020; 204104-204104 0021-9606 CONICET Digital CONICET info:eu-repo/semantics/embargoedAccess https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ QUANTUM CHEMISTRY SOFTWARE ELECTRONIC STRUCTURE RELATIVISTIC MOLECULAR CALCULATIONS MOLECULAR PROPERTIES ENVIRONMENTAL EFFECTS https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion ftconicet https://doi.org/10.1063/5.0004844 2023-09-24T20:10:43Z 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. Fil: Saue, Trond. Université Paul Sabatier; Francia. Centre National de la Recherche Scientifique; Francia Fil: Bast, Radovan. Uit The Arctic University Of Norway; Noruega Fil: Gomes, André Severo Pereira. University Of Lille.; Francia. Centre National de la Recherche Scientifique; Francia Fil: Jensen, Hans Jorgen Aa. University of Southern Denmark; Dinamarca Fil: Visscher, Lucas. Vrije Universiteit Amsterdam; Países Bajos Fil: Aucar, Ignacio Agustín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Di Remigio, Roberto. Uit The Arctic University of Norway; Noruega Fil: Dyall, Kenneth G. Dirac Solutions; Estados Unidos Fil: Eliav, Ephraim. ... Article in Journal/Newspaper Arctic University of Norway UiT The Arctic University of Norway CONICET Digital (Consejo Nacional de Investigaciones Científicas y Técnicas) Arctic Norway Argentina Nordeste ENVELOPE(-66.867,-66.867,-68.167,-68.167) Noruega ENVELOPE(-12.333,-12.333,-71.333,-71.333) Bajos ENVELOPE(-56.317,-56.317,-63.467,-63.467) Ephraim ENVELOPE(-59.717,-59.717,-62.567,-62.567) Hartree ENVELOPE(-44.716,-44.716,-60.783,-60.783) The Journal of Chemical Physics 152 20 |