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An analysis of the charge-density and energy-level separations for the Si₂ molecule is made using local semiempirical and nonlocal first-principles pseudopotentials. The results are compared with Hartree-Fock-Slater all-electron calculations. It is demonstrated that pseudopotential calculations for molecules are reliable, and that recent objections based on charge-density topology are unwarranted.
Schlüter et al. (Mon,) studied this question.
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