A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
In this work a comparative analysis of the performance of the Hartree-Fock and Kohn-Sham orbitals energies to produce reliable electronic properties is evaluated. Our results suggest that the negative of Hartree-Fock and Kohn-Sham highest occupied orbital define upper and lower limits for the experi...
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| Autores principales: | , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2003
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007 |
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