Title
Symmetry-adapted formulation of the combined G-particle-hole hypervirial equation and Hermitian operator method
Date Issued
01 January 2014
Access level
open access
Resource Type
journal article
Author(s)
Universidad Andrés Bello
Publisher(s)
Kluwer Academic Publishers
Abstract
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. © 2014 Springer International Publishing Switzerland.
Start page
1794
End page
1806
Volume
52
Issue
7
Language
English
OCDE Knowledge area
Química física
Ingeniería química
Subjects
Scopus EID
2-s2.0-84903889295
Source
Journal of Mathematical Chemistry
ISSN of the container
02599791
Sponsor(s)
Acknowledgments This report has been financially supported by the Projects UBACYT 20020100100197 and 20020100100502 (Universidad de Buenos Aires, Argentina), PIP N. 11220090100061, 11220090100369 and 11220080100398 (Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina), DI-407-13/I(Universidad Andres Bello, Chile), and GIU12/09 and UFI11/07 (Universidad del Pais Vasco). We thank the Universidad del Pais Vasco for allocation of computational resources.
Sources of information:
Directorio de Producción Científica
Scopus