On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Autores
Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; 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 Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
Materia
MAGNETIC RESONANCE
LOCALIZED MOLECULAR ORBITALS
SUM OVER STATES
SERIES TRUNCATION
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:11336/117525
Acceder
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network_name_str CONICET Digital (CONICET)
spelling On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constantsZarycz, Maria Natalia CristinaProvasi, Patricio FedericoSauer, Stephan P. A.MAGNETIC RESONANCELOCALIZED MOLECULAR ORBITALSSUM OVER STATESSERIES TRUNCATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; 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 Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaFil: Sauer, Stephan P. A.. Universidad de Copenhagen; DinamarcaAmerican Institute of Physics2015-12info: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/11336/117525Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants; American Institute of Physics; Journal of Chemical Physics; 143; 24; 12-20150021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4937572info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4937572info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:43:41Zoai:ri.conicet.gov.ar:11336/117525instacron: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 15:43:42.143CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
title On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
spellingShingle On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
Zarycz, Maria Natalia Cristina
MAGNETIC RESONANCE
LOCALIZED MOLECULAR ORBITALS
SUM OVER STATES
SERIES TRUNCATION
title_short On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
title_full On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
title_fullStr On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
title_full_unstemmed On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
title_sort On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
dc.creator.none.fl_str_mv Zarycz, Maria Natalia Cristina
Provasi, Patricio Federico
Sauer, Stephan P. A.
author Zarycz, Maria Natalia Cristina
author_facet Zarycz, Maria Natalia Cristina
Provasi, Patricio Federico
Sauer, Stephan P. A.
author_role author
author2 Provasi, Patricio Federico
Sauer, Stephan P. A.
author2_role author
author
dc.subject.none.fl_str_mv MAGNETIC RESONANCE
LOCALIZED MOLECULAR ORBITALS
SUM OVER STATES
SERIES TRUNCATION
topic MAGNETIC RESONANCE
LOCALIZED MOLECULAR ORBITALS
SUM OVER STATES
SERIES TRUNCATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; 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 Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
description It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
publishDate 2015
dc.date.none.fl_str_mv 2015-12
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/11336/117525
Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants; American Institute of Physics; Journal of Chemical Physics; 143; 24; 12-2015
0021-9606
1089-7690
CONICET Digital
CONICET
url http://hdl.handle.net/11336/117525
identifier_str_mv Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Sauer, Stephan P. A.; On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants; American Institute of Physics; Journal of Chemical Physics; 143; 24; 12-2015
0021-9606
1089-7690
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4937572
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.4937572
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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