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dc.contributor.author
Schnack Petersen, Anna Kristina
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
2019-08-06T22:35:46Z
dc.date.issued
2018-12
dc.identifier.citation
Schnack Petersen, Anna Kristina; Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico; Sauer, Stephan P. A.; RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants; John Wiley & Sons Inc; Journal Of Computational Chemistry; 39; 32; 12-2018; 2647-2666
dc.identifier.issn
0192-8651
dc.identifier.uri
http://hdl.handle.net/11336/81060
dc.description.abstract
In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, HRPA, and SOPPA models in calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Hrpa(D)
dc.subject
Indirect Nuclear Spin&Ndash;Spin Coupling Constant
dc.subject
Linear Response Properties
dc.subject
Rpa(D)
dc.subject
Soppa
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-08-01T19:58:19Z
dc.identifier.eissn
1096-987X
dc.journal.volume
39
dc.journal.number
32
dc.journal.pagination
2647-2666
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Schnack Petersen, Anna Kristina. Universidad de Copenhagen; Dinamarca
dc.description.fil
Fil: Haase, Pi A. B.. University of Groningen; Países Bajos
dc.description.fil
Fil: Faber, Rasmus. Universidad de Copenhagen; 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.25712
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/jcc.25712


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