CORRECTING THE ATOMIC HIGHEST OCCUPIED ORBITAL ENERGY WITHIN AN HYBRID DENSITY FUNCTIONAL MODEL
A modification in the parameter fitting of an hybrid functional yields a new functional which is able to improve the atomic highest orbital energy. According to the Janaks theorem it should be equal to the ionization potential. Results for the atoms hydrogen to argon confirms the improvement. The d...
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| Auteurs principaux: | , |
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| Langue: | English |
| Publié: |
Sociedad Chilena de Química
2003
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| Accès en ligne: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400018 |
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