Erratum: Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions (J. Chem. Theory Comput. (2022) 18:12 (7671−7682) DOI: 10.1021/acs.jctc.2c00952)

The data obtained1 for the projection method presented by Sharma et al. (SRG)² were obtained with the MESMER 6.0 program,3 and we have now been informed that the method was implemented incorrectly in that program, where mass weighting was inadvertently applied twice. The corrected implementation of the SRG method is available in the MESMER 7.0 program, and MESMER 7.0 calculations provided by Robertson have been used to correct Figures 3 and 5. The corrected Figure 3 shows that, in contrast to what was inferred from MESMER 6.0, the nontorsional frequencies computed by using the SRG and the newly presented MS-T(CD) method, which automatically identifies torsional vibrations and separates them from the other vibrational modes using redundant internal coordinates, are in perfect agreement. Both methods reproduce the normal-mode frequencies of the nontorsional modes quite well. The corrected Figure 5 demonstrates good agreement between the nontorsional partition functions computed using the SRG and the MS-T(CD) methods.