Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

The second-order noniterative doubles-corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the doubles-corrected higher RPA method as well as a shifted version for calculating singlet and triplet excitation energies are presented here for the first t...

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Authors: Haase, Pi A. B., Faber, Rasmus, Provasi, Patricio Federico, Sauer, Stephan P. A.
Format: article
Status:Published version
Publication Date:2019
Country:Argentina
Institution:Consejo Nacional de Investigaciones Científicas y Técnicas
Repository:CONICET Digital (CONICET)
Language:English
OAI Identifier:oai:ri.conicet.gov.ar:11336/105892
Online Access:http://hdl.handle.net/11336/105892
Access Level:Open access
Keyword:RPA(D)
HRPA(D)
SINGLET EXCITED STATES
TRIPLET EXCITED STATES
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation EnergiesHaase, Pi A. B.Faber, RasmusProvasi, Patricio FedericoSauer, Stephan P. A.RPA(D)HRPA(D)SINGLET EXCITED STATESTRIPLET EXCITED STATEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The second-order noniterative doubles-corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the doubles-corrected higher RPA method as well as a shifted version for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the second-order polarization propagator approximation (SOPPA) and the third order approximate coupled cluster singles, doubles and triples model CC3. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The accuracy of the new methods approaches the accuracy of the SOPPA method while using only 10–60% of the calculation timeFil: Haase, Pi A. B.. University of Groningen; Países BajosFil: Faber, Rasmus. Technical University of Denmark; DinamarcaFil: 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 Tecnológica; ArgentinaFil: Sauer, Stephan P. A.. Universidad de Copenhagen; DinamarcaJohn Wiley & Sons Inc2019-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/105892Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico; Sauer, Stephan P. A.; Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies; John Wiley & Sons Inc; Journal of Computational Chemistry; 41; 1; 10-2019; 43-550192-86510192-8651CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26074info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.26074info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:37:32Zoai:ri.conicet.gov.ar:11336/105892instacron: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:34982024-05-08 13:37:32.8CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
title Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
spellingShingle Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
Haase, Pi A. B.
RPA(D)
HRPA(D)
SINGLET EXCITED STATES
TRIPLET EXCITED STATES
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
title_full Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
title_fullStr Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
title_full_unstemmed Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
title_sort Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
dc.creator.none.fl_str_mv Haase, Pi A. B.
Faber, Rasmus
Provasi, Patricio Federico
Sauer, Stephan P. A.
author Haase, Pi A. B.
author_facet Haase, Pi A. B.
Faber, Rasmus
Provasi, Patricio Federico
Sauer, Stephan P. A.
author_role author
author2 Faber, Rasmus
Provasi, Patricio Federico
Sauer, Stephan P. A.
author2_role author
author
author
dc.subject.none.fl_str_mv RPA(D)
HRPA(D)
SINGLET EXCITED STATES
TRIPLET EXCITED STATES
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic RPA(D)
HRPA(D)
SINGLET EXCITED STATES
TRIPLET EXCITED STATES
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description The second-order noniterative doubles-corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the doubles-corrected higher RPA method as well as a shifted version for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the second-order polarization propagator approximation (SOPPA) and the third order approximate coupled cluster singles, doubles and triples model CC3. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The accuracy of the new methods approaches the accuracy of the SOPPA method while using only 10–60% of the calculation time
publishDate 2019
dc.date.none.fl_str_mv 2019-10
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/11336/105892
Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico; Sauer, Stephan P. A.; Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies; John Wiley & Sons Inc; Journal of Computational Chemistry; 41; 1; 10-2019; 43-55
0192-8651
0192-8651
CONICET Digital
CONICET
url http://hdl.handle.net/11336/105892
identifier_str_mv Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico; Sauer, Stephan P. A.; Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies; John Wiley & Sons Inc; Journal of Computational Chemistry; 41; 1; 10-2019; 43-55
0192-8651
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26074
info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.26074
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
dc.publisher.none.fl_str_mv John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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
_version_ 1799194837530968064
score 15.812455

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