On the evaluation of four-center two-electron integrals involving 1s staler type orbitals

Autores
Perez, Jorge E.; Taurian, Oscar Emilio; Cesco, Juan Carlos; Ortiz, Felix S.
Año de publicación
2009
Idioma
inglés
Tipo de recurso
documento de conferencia
Estado
versión publicada
Descripción
The four-center two-electron integral (12|34) involving 1s Slater Type Orbitals satisfies (12|34) = F(Q), for a unique Q and an appropriated function F(Q). Based on this relation, an algorithm is designed to calculate a sequence which permits the approximation of (12|34). The examples considered show very good convergence for the sequence; this fact encourages further studies concerning fast algorithms of evaluation to get reliable approximants of (12|34) with this method. ©2009 American Institute of Physics
Fil: Perez, Jorge E.. Universidad Nacional de Río Cuarto; Argentina
Fil: Taurian, Oscar Emilio. Universidad Nacional de Río Cuarto; Argentina
Fil: Cesco, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Ortiz, Felix S.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
International Conference on Computational Methods in Sciences and Engineering
Hersonissos
Grecia
American Institute of Physics
Materia
SLATER ORBITALS
TWO-ELECTRON INTEGRALS
MULTI-CENTER INTEGRALS
SEQUENCES
ROOTS OF NONLINEAR EQUATIONS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/282183
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/282183
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On the evaluation of four-center two-electron integrals involving 1s staler type orbitalsPerez, Jorge E.Taurian, Oscar EmilioCesco, Juan CarlosOrtiz, Felix S.SLATER ORBITALSTWO-ELECTRON INTEGRALSMULTI-CENTER INTEGRALSSEQUENCESROOTS OF NONLINEAR EQUATIONShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The four-center two-electron integral (12|34) involving 1s Slater Type Orbitals satisfies (12|34) = F(Q), for a unique Q and an appropriated function F(Q). Based on this relation, an algorithm is designed to calculate a sequence which permits the approximation of (12|34). The examples considered show very good convergence for the sequence; this fact encourages further studies concerning fast algorithms of evaluation to get reliable approximants of (12|34) with this method. ©2009 American Institute of PhysicsFil: Perez, Jorge E.. Universidad Nacional de Río Cuarto; ArgentinaFil: Taurian, Oscar Emilio. Universidad Nacional de Río Cuarto; ArgentinaFil: Cesco, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaFil: Ortiz, Felix S.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaInternational Conference on Computational Methods in Sciences and EngineeringHersonissosGreciaAmerican Institute of PhysicsAmerican Institute of Physics2009info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObjectCongresoBookhttp://purl.org/coar/resource_type/c_5794info:ar-repo/semantics/documentoDeConferenciaapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/282183On the evaluation of four-center two-electron integrals involving 1s staler type orbitals; International Conference on Computational Methods in Sciences and Engineering; Hersonissos; Grecia; 2009; 189-192978-0-7354-0685-8CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3225269info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/acp/article-abstract/1148/1/189/832997/On-the-Evaluation-of-Four-Center-Two-Electron?redirectedFrom=fulltextInternacionalinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-05-06T16:40:07Zoai:ri.conicet.gov.ar:11336/282183instacron: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:34982026-05-06 16:40:07.664CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
title On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
spellingShingle On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
Perez, Jorge E.
SLATER ORBITALS
TWO-ELECTRON INTEGRALS
MULTI-CENTER INTEGRALS
SEQUENCES
ROOTS OF NONLINEAR EQUATIONS
title_short On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
title_full On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
title_fullStr On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
title_full_unstemmed On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
title_sort On the evaluation of four-center two-electron integrals involving 1s staler type orbitals
dc.creator.none.fl_str_mv Perez, Jorge E.
Taurian, Oscar Emilio
Cesco, Juan Carlos
Ortiz, Felix S.
author Perez, Jorge E.
author_facet Perez, Jorge E.
Taurian, Oscar Emilio
Cesco, Juan Carlos
Ortiz, Felix S.
author_role author
author2 Taurian, Oscar Emilio
Cesco, Juan Carlos
Ortiz, Felix S.
author2_role author
author
author
dc.subject.none.fl_str_mv SLATER ORBITALS
TWO-ELECTRON INTEGRALS
MULTI-CENTER INTEGRALS
SEQUENCES
ROOTS OF NONLINEAR EQUATIONS
topic SLATER ORBITALS
TWO-ELECTRON INTEGRALS
MULTI-CENTER INTEGRALS
SEQUENCES
ROOTS OF NONLINEAR EQUATIONS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The four-center two-electron integral (12|34) involving 1s Slater Type Orbitals satisfies (12|34) = F(Q), for a unique Q and an appropriated function F(Q). Based on this relation, an algorithm is designed to calculate a sequence which permits the approximation of (12|34). The examples considered show very good convergence for the sequence; this fact encourages further studies concerning fast algorithms of evaluation to get reliable approximants of (12|34) with this method. ©2009 American Institute of Physics
Fil: Perez, Jorge E.. Universidad Nacional de Río Cuarto; Argentina
Fil: Taurian, Oscar Emilio. Universidad Nacional de Río Cuarto; Argentina
Fil: Cesco, Juan Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Ortiz, Felix S.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
International Conference on Computational Methods in Sciences and Engineering
Hersonissos
Grecia
American Institute of Physics
description The four-center two-electron integral (12|34) involving 1s Slater Type Orbitals satisfies (12|34) = F(Q), for a unique Q and an appropriated function F(Q). Based on this relation, an algorithm is designed to calculate a sequence which permits the approximation of (12|34). The examples considered show very good convergence for the sequence; this fact encourages further studies concerning fast algorithms of evaluation to get reliable approximants of (12|34) with this method. ©2009 American Institute of Physics
publishDate 2009
dc.date.none.fl_str_mv 2009
dc.type.none.fl_str_mv info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/conferenceObject
Congreso
Book
http://purl.org/coar/resource_type/c_5794
info:ar-repo/semantics/documentoDeConferencia
status_str publishedVersion
format conferenceObject
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/282183
On the evaluation of four-center two-electron integrals involving 1s staler type orbitals; International Conference on Computational Methods in Sciences and Engineering; Hersonissos; Grecia; 2009; 189-192
978-0-7354-0685-8
CONICET Digital
CONICET
url http://hdl.handle.net/11336/282183
identifier_str_mv On the evaluation of four-center two-electron integrals involving 1s staler type orbitals; International Conference on Computational Methods in Sciences and Engineering; Hersonissos; Grecia; 2009; 189-192
978-0-7354-0685-8
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3225269
info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/acp/article-abstract/1148/1/189/832997/On-the-Evaluation-of-Four-Center-Two-Electron?redirectedFrom=fulltext
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.coverage.none.fl_str_mv Internacional
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 13.1485815

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