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Total energies and parameters

There are four fully disposable empirical parameters in the Pixel formulation Smax, set at 150 10 V set at 3.50 A in the constant ionization form and 3.0 A in the [Pg.308]

The numerical data in Table 12.3 are to be considered as semi- or non-adjustable parameters in the formulation, because they are taken with only minor adjustment from different theories of atomic structure and bonding. Of course, all the techniques employed for the pixel condensation, for the collision avoidance and damping procedures, and for the numerical integrations, add to the empirical character of the formulation. Only Coulombic energies are parameter-free and are essentially as accurate as the wavefunction is [12]. [Pg.309]


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