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Abstract:

In this paper we analyse the relevant role played by the third-order correlation terms in the contracted Schrödinger equation (CSE) methodology. The quality of the approximations used when evaluating these terms influence significantly both the convergence of the iterative procedure and the accuracy of the final energy value obtained. But where the performance of these approximating algorithms for the third-order terms becomes crucial is in the study of those states whose description, at first-order, needs more than one Slater determinant. This is still an unsolved problem, which is analysed here. Two possible ways for approximately solving this problem are outlined here. © 2007 Springer-Verlag.

Registro:

Documento: Artículo
Título:The contracted Schrödinger equation methodology: Study of the third-order correlation effects
Autor:Valdemoro, C.; Tel, L.M.; Alcoba, D.R.; Pérez-Romero, E.
Filiación:Instituto de Matemáticas y Física Fundamental, CSIC, Serrano 123, Madrid 28006, Spain
Departamento de Química Física, Universidad de Salamanca, Salamanca 37008, Spain
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires 1428, Argentina
Palabras clave:Contracted Schrödinger equation; Correlation matrix; Excited states; Reduced density matrix
Año:2007
Volumen:118
Número:3
Página de inicio:503
Página de fin:509
DOI: http://dx.doi.org/10.1007/s00214-007-0337-z
Título revista:Theoretical Chemistry Accounts
Título revista abreviado:Theor. Chem. Acc.
ISSN:1432881X
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v118_n3_p503_Valdemoro

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Citas:

---------- APA ----------
Valdemoro, C., Tel, L.M., Alcoba, D.R. & Pérez-Romero, E. (2007) . The contracted Schrödinger equation methodology: Study of the third-order correlation effects. Theoretical Chemistry Accounts, 118(3), 503-509.
http://dx.doi.org/10.1007/s00214-007-0337-z
---------- CHICAGO ----------
Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E. "The contracted Schrödinger equation methodology: Study of the third-order correlation effects" . Theoretical Chemistry Accounts 118, no. 3 (2007) : 503-509.
http://dx.doi.org/10.1007/s00214-007-0337-z
---------- MLA ----------
Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E. "The contracted Schrödinger equation methodology: Study of the third-order correlation effects" . Theoretical Chemistry Accounts, vol. 118, no. 3, 2007, pp. 503-509.
http://dx.doi.org/10.1007/s00214-007-0337-z
---------- VANCOUVER ----------
Valdemoro, C., Tel, L.M., Alcoba, D.R., Pérez-Romero, E. The contracted Schrödinger equation methodology: Study of the third-order correlation effects. Theor. Chem. Acc. 2007;118(3):503-509.
http://dx.doi.org/10.1007/s00214-007-0337-z