On nonadiabatic SCF calculations of molecular properties

Autores
Fernández, Francisco Marcelo
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the centre of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
Dynamic extended molecular orbital method
Center of mass
Diatomic molecules
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:11336/279827
Acceder
id CONICETDig_9908b4e9fc77461b0226820c92213e28
oai_identifier_str oai:ri.conicet.gov.ar:11336/279827
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling On nonadiabatic SCF calculations of molecular propertiesFernández, Francisco MarceloDynamic extended molecular orbital methodCenter of massDiatomic moleculeshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the centre of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction.Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaIOP Publishing2010-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/279827Fernández, Francisco Marcelo; On nonadiabatic SCF calculations of molecular properties; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 43; 2; 12-2010; 1-30953-4075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-4075/43/2/025101info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/43/2/025101info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-26T10:31:33Zoai:ri.conicet.gov.ar:11336/279827instacron: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:34982026-02-26 10:31:33.453CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On nonadiabatic SCF calculations of molecular properties
title On nonadiabatic SCF calculations of molecular properties
spellingShingle On nonadiabatic SCF calculations of molecular properties
Fernández, Francisco Marcelo
Dynamic extended molecular orbital method
Center of mass
Diatomic molecules
title_short On nonadiabatic SCF calculations of molecular properties
title_full On nonadiabatic SCF calculations of molecular properties
title_fullStr On nonadiabatic SCF calculations of molecular properties
title_full_unstemmed On nonadiabatic SCF calculations of molecular properties
title_sort On nonadiabatic SCF calculations of molecular properties
dc.creator.none.fl_str_mv Fernández, Francisco Marcelo
author Fernández, Francisco Marcelo
author_facet Fernández, Francisco Marcelo
author_role author
dc.subject.none.fl_str_mv Dynamic extended molecular orbital method
Center of mass
Diatomic molecules
topic Dynamic extended molecular orbital method
Center of mass
Diatomic molecules
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the centre of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the centre of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction.
publishDate 2010
dc.date.none.fl_str_mv 2010-12
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/11336/279827
Fernández, Francisco Marcelo; On nonadiabatic SCF calculations of molecular properties; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 43; 2; 12-2010; 1-3
0953-4075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/279827
identifier_str_mv Fernández, Francisco Marcelo; On nonadiabatic SCF calculations of molecular properties; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 43; 2; 12-2010; 1-3
0953-4075
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://iopscience.iop.org/article/10.1088/0953-4075/43/2/025101
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/43/2/025101
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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
_version_ 1858306097758076928
score 12.665996

Publicaciones similares