Determination of energies and electronic densities of functional groups according to partitionings in the physical space
This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of at...
Guardado en:
| Autores principales: | Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v112_n40_p10023_Alcoba |
| Aporte de: |
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