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dc.contributor.author
Haase, Pi A. B.
dc.contributor.author
Faber, Rasmus
dc.contributor.author
Provasi, Patricio Federico
dc.contributor.author
Sauer, Stephan P. A.
dc.date.available
2020-05-26T16:41:13Z
dc.date.issued
2019-10
dc.identifier.citation
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
dc.identifier.issn
0192-8651
dc.identifier.uri
http://hdl.handle.net/11336/105892
dc.description.abstract
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
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
RPA(D)
dc.subject
HRPA(D)
dc.subject
SINGLET EXCITED STATES
dc.subject
TRIPLET EXCITED STATES
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-05-19T19:00:36Z
dc.identifier.eissn
0192-8651
dc.journal.volume
41
dc.journal.number
1
dc.journal.pagination
43-55
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Haase, Pi A. B.. University of Groningen; Países Bajos
dc.description.fil
Fil: Faber, Rasmus. Technical University of Denmark; Dinamarca
dc.description.fil
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 Tecnológica; Argentina
dc.description.fil
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Journal of Computational Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26074
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/jcc.26074
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