17 FEBRUARY 1997 | John P. Perdew, Kieron Burke, and Matthias Ernzerhof
Errata for "Generalized Gradient Approximation Made Simple" [Phys. Rev. Lett. 77, 3865 (1996)] by John P. Perdew, Kieron Burke, and Matthias Ernzerhof:
For the molecules Be₂, F₂, and P₂ in Table I, the unrestricted Hartree-Fock solution breaks spin symmetry, while density-functional solutions do not. The UHF atomization energies for these molecules are +7, -20, and +41 kcal/mol, respectively, with a mean absolute error of 69.8 kcal/mol.
The PBE correlation energy for two-electron ions with nuclear charge Z → ∞ should be corrected to -0.0479 hartree, consistent with the PBE value ω = 0.046644 stated in the Letter. The previously quoted value of -0.0482 hartree was derived from the more refined ω = 0.046920 from G. G. Hoffman, Phys. Rev. B 45, 8730 (1992).
Reference [6] should be corrected to "A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published)."Errata for "Generalized Gradient Approximation Made Simple" [Phys. Rev. Lett. 77, 3865 (1996)] by John P. Perdew, Kieron Burke, and Matthias Ernzerhof:
For the molecules Be₂, F₂, and P₂ in Table I, the unrestricted Hartree-Fock solution breaks spin symmetry, while density-functional solutions do not. The UHF atomization energies for these molecules are +7, -20, and +41 kcal/mol, respectively, with a mean absolute error of 69.8 kcal/mol.
The PBE correlation energy for two-electron ions with nuclear charge Z → ∞ should be corrected to -0.0479 hartree, consistent with the PBE value ω = 0.046644 stated in the Letter. The previously quoted value of -0.0482 hartree was derived from the more refined ω = 0.046920 from G. G. Hoffman, Phys. Rev. B 45, 8730 (1992).
Reference [6] should be corrected to "A. C. Scheiner, J. Baker, and J. W. Andzelm, J. Comput. Chem. (to be published)."