The Dalton quantum chemistry program system

Autores
Aidas, Kestudis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Chistiansen, Ove; Coriani, Sonia; Dahle, Pål; Dalskov, Eric K.; Ekström, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Kalkier, Asger; Hättig, Chistof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stinne; Melo, Juan Ignacio; Provasi, Patricio Federico
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-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 quantummechanics/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.
Fil: Aidas, Kestudis. Vilnius University; Lituania
Fil: Angeli, Celestino. Universita Di Ferrara; Italia
Fil: Bak, Keld L.. University Aarhus; Dinamarca
Fil: Bakken, Vebjørn. University Of Oslo; Noruega
Fil: Bast, Radovan. KTH Royal Institute of Techology; Suecia
Fil: Boman, Linus. EMGS ASA; Noruega
Fil: Chistiansen, Ove. Universita Di Ferrara; Italia
Fil: Coriani, Sonia. Universita Degli Studi Di Trieste; Italia
Fil: Dahle, Pål. Norwegian Computer Center; Noruega
Fil: Dalskov, Eric K.. Systematic; Dinamarca
Fil: Ekström, Ulf. University Of Oslo; Noruega
Fil: Enevoldsen, Thomas. University of Southern Denmark; Dinamarca
Fil: Eriksen, Janus J.. University Aarhus; Dinamarca
Fil: Ettenhuber, Patrick. University Aarhus; Dinamarca
Fil: Fernández, Berta. Universidad de Santiago de Compostela; España
Fil: Ferrighi, Lara. University of Norway; Noruega
Fil: Fliegl, Heike. University Of Oslo; Noruega
Fil: Frediani, Luca. University of Norway; Noruega
Fil: Hald, Kasper. Danske Bank; Dinamarca
Fil: Kalkier, Asger. CSC Scandihealth; Dinamarca
Fil: Hättig, Chistof. Ruhr-universität Bochum; Alemania
Fil: Heiberg, Hanne. Norwegian Meterological Institute; Noruega
Fil: Helgaker, Trygve. University Of Oslo; Noruega
Fil: Hennum, Alf Christian. Norwegian Defence Research Establishment; Noruega
Fil: Hettema, Hinne. The University Of Auckland; Nueva Zelanda
Fil: Hjertenæs, Eirik. Norwegian University of Science and Technology; Noruega
Fil: Høst, Stinne. University Aarhus; Dinamarca
Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Provasi, Patricio Federico. 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 Tecnologica; Argentina
Materia
DALTON
PROGRAM
MOLECULAR
PROPERTIES
COMPUTATIONAL
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/16184
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/16184
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The Dalton quantum chemistry program systemAidas, KestudisAngeli, CelestinoBak, Keld L.Bakken, VebjørnBast, RadovanBoman, LinusChistiansen, OveCoriani, SoniaDahle, PålDalskov, Eric K.Ekström, UlfEnevoldsen, ThomasEriksen, Janus J.Ettenhuber, PatrickFernández, BertaFerrighi, LaraFliegl, HeikeFrediani, LucaHald, KasperKalkier, AsgerHättig, ChistofHeiberg, HanneHelgaker, TrygveHennum, Alf ChristianHettema, HinneHjertenæs, EirikHøst, StinneMelo, Juan IgnacioProvasi, Patricio FedericoDALTONPROGRAMMOLECULARPROPERTIESCOMPUTATIONALhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-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 quantummechanics/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.Fil: Aidas, Kestudis. Vilnius University; LituaniaFil: Angeli, Celestino. Universita Di Ferrara; ItaliaFil: Bak, Keld L.. University Aarhus; DinamarcaFil: Bakken, Vebjørn. University Of Oslo; NoruegaFil: Bast, Radovan. KTH Royal Institute of Techology; SueciaFil: Boman, Linus. EMGS ASA; NoruegaFil: Chistiansen, Ove. Universita Di Ferrara; ItaliaFil: Coriani, Sonia. Universita Degli Studi Di Trieste; ItaliaFil: Dahle, Pål. Norwegian Computer Center; NoruegaFil: Dalskov, Eric K.. Systematic; DinamarcaFil: Ekström, Ulf. University Of Oslo; NoruegaFil: Enevoldsen, Thomas. University of Southern Denmark; DinamarcaFil: Eriksen, Janus J.. University Aarhus; DinamarcaFil: Ettenhuber, Patrick. University Aarhus; DinamarcaFil: Fernández, Berta. Universidad de Santiago de Compostela; EspañaFil: Ferrighi, Lara. University of Norway; NoruegaFil: Fliegl, Heike. University Of Oslo; NoruegaFil: Frediani, Luca. University of Norway; NoruegaFil: Hald, Kasper. Danske Bank; DinamarcaFil: Kalkier, Asger. CSC Scandihealth; DinamarcaFil: Hättig, Chistof. Ruhr-universität Bochum; AlemaniaFil: Heiberg, Hanne. Norwegian Meterological Institute; NoruegaFil: Helgaker, Trygve. University Of Oslo; NoruegaFil: Hennum, Alf Christian. Norwegian Defence Research Establishment; NoruegaFil: Hettema, Hinne. The University Of Auckland; Nueva ZelandaFil: Hjertenæs, Eirik. Norwegian University of Science and Technology; NoruegaFil: Høst, Stinne. University Aarhus; DinamarcaFil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Provasi, Patricio Federico. 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 Tecnologica; ArgentinaWiley2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16184Aidas, Kestudis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; et al.; The Dalton quantum chemistry program system; Wiley; Wires; 4; 3; 5-2014; 269-2841759-0884enginfo:eu-repo/semantics/altIdentifier/doi/10.1002/wcms.1172info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/wcms.1172/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:31:33Zoai:ri.conicet.gov.ar:11336/16184instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 15:31:33.404CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The Dalton quantum chemistry program system
title The Dalton quantum chemistry program system
spellingShingle The Dalton quantum chemistry program system
Aidas, Kestudis
DALTON
PROGRAM
MOLECULAR
PROPERTIES
COMPUTATIONAL
title_short The Dalton quantum chemistry program system
title_full The Dalton quantum chemistry program system
title_fullStr The Dalton quantum chemistry program system
title_full_unstemmed The Dalton quantum chemistry program system
title_sort The Dalton quantum chemistry program system
dc.creator.none.fl_str_mv Aidas, Kestudis
Angeli, Celestino
Bak, Keld L.
Bakken, Vebjørn
Bast, Radovan
Boman, Linus
Chistiansen, Ove
Coriani, Sonia
Dahle, Pål
Dalskov, Eric K.
Ekström, Ulf
Enevoldsen, Thomas
Eriksen, Janus J.
Ettenhuber, Patrick
Fernández, Berta
Ferrighi, Lara
Fliegl, Heike
Frediani, Luca
Hald, Kasper
Kalkier, Asger
Hättig, Chistof
Heiberg, Hanne
Helgaker, Trygve
Hennum, Alf Christian
Hettema, Hinne
Hjertenæs, Eirik
Høst, Stinne
Melo, Juan Ignacio
Provasi, Patricio Federico
author Aidas, Kestudis
author_facet Aidas, Kestudis
Angeli, Celestino
Bak, Keld L.
Bakken, Vebjørn
Bast, Radovan
Boman, Linus
Chistiansen, Ove
Coriani, Sonia
Dahle, Pål
Dalskov, Eric K.
Ekström, Ulf
Enevoldsen, Thomas
Eriksen, Janus J.
Ettenhuber, Patrick
Fernández, Berta
Ferrighi, Lara
Fliegl, Heike
Frediani, Luca
Hald, Kasper
Kalkier, Asger
Hättig, Chistof
Heiberg, Hanne
Helgaker, Trygve
Hennum, Alf Christian
Hettema, Hinne
Hjertenæs, Eirik
Høst, Stinne
Melo, Juan Ignacio
Provasi, Patricio Federico
author_role author
author2 Angeli, Celestino
Bak, Keld L.
Bakken, Vebjørn
Bast, Radovan
Boman, Linus
Chistiansen, Ove
Coriani, Sonia
Dahle, Pål
Dalskov, Eric K.
Ekström, Ulf
Enevoldsen, Thomas
Eriksen, Janus J.
Ettenhuber, Patrick
Fernández, Berta
Ferrighi, Lara
Fliegl, Heike
Frediani, Luca
Hald, Kasper
Kalkier, Asger
Hättig, Chistof
Heiberg, Hanne
Helgaker, Trygve
Hennum, Alf Christian
Hettema, Hinne
Hjertenæs, Eirik
Høst, Stinne
Melo, Juan Ignacio
Provasi, Patricio Federico
author2_role author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv DALTON
PROGRAM
MOLECULAR
PROPERTIES
COMPUTATIONAL
topic DALTON
PROGRAM
MOLECULAR
PROPERTIES
COMPUTATIONAL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-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 quantummechanics/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.
Fil: Aidas, Kestudis. Vilnius University; Lituania
Fil: Angeli, Celestino. Universita Di Ferrara; Italia
Fil: Bak, Keld L.. University Aarhus; Dinamarca
Fil: Bakken, Vebjørn. University Of Oslo; Noruega
Fil: Bast, Radovan. KTH Royal Institute of Techology; Suecia
Fil: Boman, Linus. EMGS ASA; Noruega
Fil: Chistiansen, Ove. Universita Di Ferrara; Italia
Fil: Coriani, Sonia. Universita Degli Studi Di Trieste; Italia
Fil: Dahle, Pål. Norwegian Computer Center; Noruega
Fil: Dalskov, Eric K.. Systematic; Dinamarca
Fil: Ekström, Ulf. University Of Oslo; Noruega
Fil: Enevoldsen, Thomas. University of Southern Denmark; Dinamarca
Fil: Eriksen, Janus J.. University Aarhus; Dinamarca
Fil: Ettenhuber, Patrick. University Aarhus; Dinamarca
Fil: Fernández, Berta. Universidad de Santiago de Compostela; España
Fil: Ferrighi, Lara. University of Norway; Noruega
Fil: Fliegl, Heike. University Of Oslo; Noruega
Fil: Frediani, Luca. University of Norway; Noruega
Fil: Hald, Kasper. Danske Bank; Dinamarca
Fil: Kalkier, Asger. CSC Scandihealth; Dinamarca
Fil: Hättig, Chistof. Ruhr-universität Bochum; Alemania
Fil: Heiberg, Hanne. Norwegian Meterological Institute; Noruega
Fil: Helgaker, Trygve. University Of Oslo; Noruega
Fil: Hennum, Alf Christian. Norwegian Defence Research Establishment; Noruega
Fil: Hettema, Hinne. The University Of Auckland; Nueva Zelanda
Fil: Hjertenæs, Eirik. Norwegian University of Science and Technology; Noruega
Fil: Høst, Stinne. University Aarhus; Dinamarca
Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Provasi, Patricio Federico. 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 Tecnologica; Argentina
description Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-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 quantummechanics/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.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/16184
Aidas, Kestudis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; et al.; The Dalton quantum chemistry program system; Wiley; Wires; 4; 3; 5-2014; 269-284
1759-0884
url http://hdl.handle.net/11336/16184
identifier_str_mv Aidas, Kestudis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; et al.; The Dalton quantum chemistry program system; Wiley; Wires; 4; 3; 5-2014; 269-284
1759-0884
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/wcms.1172
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/wcms.1172/abstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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