On the definition of the effectively unpaired electron density matrix: A similarity measure approach
The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevi...
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| Autor principal: | Bochicchio, Roberto Carlos |
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| Publicado: |
2006
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| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v429_n1-3_p286_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba |
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