Abstract
ABSTRACTThe operator of electrostatic interactions was applied to determine the coefficient for the 30 molecular states that arise from the interaction of two Sc (D); the Slater–Kirkwood formula was used to approximate . The potential energy curves of some states were determined with the complete-active-space self-consistent-field and multireference configuration interaction methods and then extrapolated to the complete basis-set limit. Comparable results of , , , , and were approximated by least-squares fits of the curves for some states. An analysis of the role of static and dynamic correlation energy in this procedure is assessed. In the long-range region of the curves of singlet states, the static correlation energy accounts for dispersion energy, which causes errors when the dynamic correlation is fitted to determine .
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