se-range interaction energies must be prohibitively repulsive while not being so large that the resulting force on the atoms will eject them from the system during integration. The diatom_scan results provide a means of evaluating the close-range interactions.</p></li>
<li><p>The smoothness of the potential is also reflected in the diatom_scan energy results. Numerical derivatives of the measured points can determine the order of smoothness as well as the approximate r values where discontinuities occur.</p