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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

J. Perdew, K. Burke, M. Ernzerhof
Published 1997 · Physics

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For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry solutions, the UHF atomization energies become 17, 220, and 141 kcalymol, respectively, and the mean absolute error of all the UHF atomization energies becomes 69.8 kcalymol. The PBE correlation energy of the two-electron ions of nuclear charge Z ! ` should be corrected to 20.0479 hartree, consistent with the PBE value v ­ 0.046644 stated in the Letter. The quoted value 20.0482 hartree was obtained from the more refined v ­ 0.046920 of G. G. Hoffman, Phys. Rev. B 45, 8730 (1992). Reference [6] should have been “A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published)”.



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