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A force formula for an arbitrary system of electrons and nuclei is derived within the frozen core approximation to the density functional scheme. The formula has the important computational advantage over a direct application of the Hellmann–Feynman theorem in requiring only stationarity of a modified energy functional with respect to the valence charge density. The usefulness of the method is illustrated by its application to light dimers.
Harris et al. (Thu,) studied this question.
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