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Calculation of vertical ionization potentials with the Piris natural orbital functional |
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| Authors: | Pavel Leiva Mario Piris |
| Affiliation: | aInstitute of Physical and Theoretical Chemistry, Friedrich-Alexander-University Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany |
| Abstract: | The Piris natural orbital functional (PNOF) based on a new approach for the two-electron cummulant has been used to predict vertical ionization potentials of 15 molecules. The ionization energies have been calculated using the extended Koopmans' theorem. The calculated PNOF values are in good agreement with the corresponding experimental data. |
| Keywords: | Ionization potentials Extended Koopman's theorem Natural orbital functional |
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