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

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
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Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/132334
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Sumario: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.