| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9591823 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
A natural orbital functional (NOF) has been used to predict the vertical ionization energies, equilibrium bond distances and harmonic vibrational frequencies of several molecules. By comparison with other correlated methods (CCD, B3LYP) and experiment, it is shown that our functional has predictive capabilities for these properties.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Pavel Leiva, Mario Piris,