On nonadiabatic SCF calculations of molecular properties

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 wavefunctio...

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Detalles Bibliográficos
Autor principal: Fernández, Francisco Marcelo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2010
Materias:
Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132107
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-132107
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
spellingShingle Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
Fernández, Francisco Marcelo
On nonadiabatic SCF calculations of molecular properties
topic_facet Ciencias Exactas
Física
virial theorem
dynamic extended molecular orbital method
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.
format Articulo
Articulo
author Fernández, Francisco Marcelo
author_facet Fernández, Francisco Marcelo
author_sort Fernández, Francisco Marcelo
title On nonadiabatic SCF calculations of molecular properties
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
publishDate 2010
url http://sedici.unlp.edu.ar/handle/10915/132107
work_keys_str_mv AT fernandezfranciscomarcelo onnonadiabaticscfcalculationsofmolecularproperties
bdutipo_str Repositorios
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