| Popis: |
Within the framework of the Hartree-Fock model, the efficiency of several atomic gaussian basis sets with respect to the computation of some molecular properties has been investigated in some simple compounds as well as in two charge transfer complexes. Although, in general, each considered system or property requires the choice of a peculiar basis set (the more extended the larger the required accuracy), it is found here that the STO-3G basis set gives uniform enough performance as to justify its use for the qualitative calculation of energetic and structural properties of chemical compounds. |
