Résumé
The reliability of the Linear Combination of Gaussian-Type Orbitals-Density Functional (LCGTO-DFT) Method for the determination of physico-chemical properties is shown for a series of organic, inorganic, hydrogen bonded and Van der Waals systems. In particular, equilibrium structures, vibrational frequencies, binding energies, energetical parameters, valence and core level shifts, potential energy surfaces and solvent effects have been considered. The good agreement between our results and experimental ones and with high level correlated ab-initio methods further demonstrates that Gaussian DF method can be considered a practical, reliable and economical tool for predicting the electronic and spectroscopic properties of a quite large class of chemical systems.