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Presents a correction to the article, entitled `Electronic structure of polyglycine as a function of proton position' published in the volume 112 issue of the `Journal of Chemical Physics'.

Using a first-principles density-functional method, we have calculated the single-chain band structure for the α-helical protein polyglycine as a function of proton position along the N...H...O hydrogen bond. Calculations have been carried out using both the local-density approximation (LDA) and the Perdew-Wang generalized gradient approximation (GGA) for the exchange-correlation potential. We present results for the total energy, band structure, charge densities, and Mulliken charges as a function of proton position. The total energy gives an asymmetric double-well potential for simultaneous proton shift, with the global minimum (at a N-H distance of 0.95 Å) 2.02 eV (46.6 kcal/mol) below the top of the barrier with the GGA, and 1.83 eV (42.2 kcal/mol) below with the LDA. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]