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Abstract:

Highly accurate descriptions of the correlated electronic structure of atoms and molecules in singlet states have recently been directly obtained within the framework of the G-particle-hole hypervirial (GHV) equation method, without any reference to the wave function [Int. J. Quantum Chem. 2009, 109, 3170; ibid. 2011, 111, 245]. Here, the GHV method is optimized and applied to the direct study of doublet and triplet atomic and molecular states. A new set of spin-representability conditions for triplet states has been derived and is also reported here. The results obtained with this optimized version of the GHV method are compared with those yielded by several standard wave function methods. This analysis shows that the GHV energies are more accurate than those obtained with a single-double excitation configuration interaction as well as with a coupled-cluster singles and doubles treatment. Moreover, the resulting 2-body matrices closely satisfy a set of stringent N- and spin-representability conditions. © 2011 American Chemical Society.

Registro:

Documento: Artículo
Título:Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states
Autor:Alcoba, D.R.; Valdemoro, C.; Tel, L.M.; Pérez-Romero, E.; Oña, O.B.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Qumica Física, Facultad de Ciencias, Universidad de Salamanca, 37008 Salamanca, Spain
Palabras clave:Configuration interactions; Coupled-cluster singles and doubles; Double excitations; Molecular state; Optimized solutions; Representability; Singlet state; Triplet state; Wave function method; Electronic structure; Excited states; Wave functions; Optimization
Año:2011
Volumen:115
Número:12
Página de inicio:2599
Página de fin:2606
DOI: http://dx.doi.org/10.1021/jp109018t
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v115_n12_p2599_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E. & Oña, O.B. (2011) . Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states. Journal of Physical Chemistry A, 115(12), 2599-2606.
http://dx.doi.org/10.1021/jp109018t
---------- CHICAGO ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., Oña, O.B. "Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states" . Journal of Physical Chemistry A 115, no. 12 (2011) : 2599-2606.
http://dx.doi.org/10.1021/jp109018t
---------- MLA ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., Oña, O.B. "Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states" . Journal of Physical Chemistry A, vol. 115, no. 12, 2011, pp. 2599-2606.
http://dx.doi.org/10.1021/jp109018t
---------- VANCOUVER ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E., Oña, O.B. Optimized solution procedure of the G-particle-hole hypervirial equation for multiplets: Application to doublet and triplet states. J Phys Chem A. 2011;115(12):2599-2606.
http://dx.doi.org/10.1021/jp109018t