Abstract
Modification of the self-consistent-field X α scattered-wave (SCF-X) α-SW) method with overlapping spheres is proposed. Proper corrections (i) for the shape and volume of the intersphere region, and (ii) for the Coulomb potential in the overlapping regions for AB y -type molecules were derived. The SCF-X α-SW method with non-overlapping spheres (MT method), with overlapping spheres but using the formulation of the MT method (OS method), and with overlapping spheres using our corrections (COS method) were applied to a study of the ground states of H 2O. Effects on the electronic-charge distribution, total X α energy, and the orbital energies due to the inclusion of the overlapping spheres with and without the proper corrections were studied. Corrections of overlapping spheres are found to be significant when the percentage overlap is ca. 1.9%. Computation times for the three methods are comparable. The criteria for choosing the radii of the atomic spheres were also investigated.
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