An Efficient Fragment-Based Approach for Predicting the Ground-State Energies and Structures of Large Molecules.
An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules at the Hartree-Fock (HF) and post-HF levels is described. The physical foundation of this approach is attributed to the "quantum locality" of the electron correlation energy and the HF tot...
| Publicado en: | Journal of the American Chemical Society Vol. 127; no. 19; pp. 7215 - 7227 |
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| Autores principales: | , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
5/18/2005
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |