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...
Guardado en:
| Autor principal: | |
|---|---|
| Publicado: |
2006
|
| 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 |
| Aporte de: |
| Sumario: | 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 Elsevier B.V. All rights reserved. |
|---|