Abstract
The use of overlapping spheres in the SCF Xα scattered-wave method is discussed. It leads to an improved description of both the ionization potentials and total energies of molecules where a substantial fraction of the charge due to the valence electrons is distributed over the interatomic region of constant potential. The effects of using improved exchange parameters for hydrogen-containing molecules are also considered. Results for ethylene, benzene, and carbon monoxide are reported.
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