Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate managemen...
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| Autores principales: | , , , |
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| Formato: | Artículo publishedVersion |
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2007
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n10_p_Alcoba_oai |
| Aporte de: |
| Sumario: | This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics. |
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