Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method

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High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl...

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Detalles Bibliográficos
Autores principales: Alcoba, Diego Ricardo, Massaccesi, Gustavo E., Oña, Ofelia Beatriz, Torres Vega, Juan J., Lain, Luis, Torre, Alicia
Formato: Articulo Preprint
Lenguaje:Inglés
Publicado: 2014
Materias:
Química
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132334
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-132334
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
spellingShingle Química
Alcoba, Diego Ricardo
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torres Vega, Juan J.
Lain, Luis
Torre, Alicia
Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
topic_facet Química
description High accuracy energies of low-lying excited states, in molecular systems, have been determined by means of a procedure which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al. in Int J Quantum Chem 109:3178, 2009) and the Hermitian operator (HO) one (Bouten et al. in Nucl Phys A 202:127, 1973). This work reports a suitable strategy to introduce the point group symmetry within the framework of the combined GHV-HO method, which leads to an improvement of the computational efficiency. The resulting symmetry-adapted formulation has been applied to illustrate the computer timings and the hardware requirements in selected chemical systems of several geometries. The new formulation is used to study the low-lying excited states torsional potentials in the ethylene molecule.
format Articulo
Preprint
author Alcoba, Diego Ricardo
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torres Vega, Juan J.
Lain, Luis
Torre, Alicia
author_facet Alcoba, Diego Ricardo
Massaccesi, Gustavo E.
Oña, Ofelia Beatriz
Torres Vega, Juan J.
Lain, Luis
Torre, Alicia
author_sort Alcoba, Diego Ricardo
title Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_short Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_full Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_fullStr Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_full_unstemmed Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
title_sort symmetry-adapted formulation of the combined g-particle-hole hypervirial equation and hermitian operator method
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/132334
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