| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418294 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
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
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Pavel Leiva, Mario Piris,