CNDO energy functions with complete configuration interaction (CCl) were calculated for several small molecules - HF, (HO)-, H2O, (H2F)+ and (FHF)-. CCI does not change very much the calculated equilibrium geometries and the corresponding energies. With respect to dissociation two cases can be distinguished: if both fragments are closed-shell systems, the SCF energy is a good approximation to the energy surface calculated with CCI. On the other hand dissociation into open-shell parts cannot be described reasonably by the one-determinantal wavefunction of the SCF approximation.
|Number of pages||4|
|Journal||Chemical Physics Letters|
|State||Published - Sep 15 1971|