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 center 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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/132107
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/132107
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling On nonadiabatic SCF calculations of molecular propertiesFernández, Francisco MarceloCiencias ExactasFísicavirial theoremdynamic extended molecular orbital methodWe argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the center 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.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2010info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/132107enginfo:eu-repo/semantics/altIdentifier/issn/0953-4075info:eu-repo/semantics/altIdentifier/issn/1361-6455info:eu-repo/semantics/altIdentifier/arxiv/0908.0009info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/43/2/025101info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:03:23Zoai:sedici.unlp.edu.ar:10915/132107Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:03:23.376SEDICI (UNLP) - Universidad Nacional de La Platafalse
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
Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
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 Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
topic Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
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 center 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.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the center 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
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/132107
url http://sedici.unlp.edu.ar/handle/10915/132107
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0953-4075
info:eu-repo/semantics/altIdentifier/issn/1361-6455
info:eu-repo/semantics/altIdentifier/arxiv/0908.0009
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/43/2/025101
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.13397

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