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https://repositorio.ufba.br/handle/ri/16550
metadata.dc.type: | Artigo de Periódico |
Título : | Partitioning technique procedure revisited: Application to many-electron systems using the Møller–Plesset Hamiltonian |
Otros títulos : | International Journal of Quantum Chemistry |
Autor : | Malbouisson, L. A. C. Vianna, J. D. M. Maniero, A. M. Rocha Neto, J. F. |
metadata.dc.creator: | Malbouisson, L. A. C. Vianna, J. D. M. Maniero, A. M. Rocha Neto, J. F. |
Resumen : | A method to solve the electronic Schrödinger equation based on the modified partitioning procedure (MPP) and here denominated extended MPP (EMPP) is presented. We apply this procedure to molecular systems using the Møller–Plesset Hamiltonian. As we will show, it is possible with our approach to develop an optimization procedure to the electronic energy of many-electron systems. An advantage of the EMPP approach is that, in general, its results, with a minor number of configuration state functions, are better than various configuration interaction calculations with a larger number of configurations. |
Palabras clave : | Partitioning technique Moller–Plesset CI Optimized atomic basis sets |
metadata.dc.rights: | Acesso Aberto |
URI : | http://repositorio.ufba.br/ri/handle/ri/16550 |
Fecha de publicación : | 2002 |
Aparece en las colecciones: | Artigo Publicado em Periódico (FIS) |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
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L. A. C. Malbouisson.pdf | 118,55 kB | Adobe PDF | Visualizar/Abrir |
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