Erratum: Harmonic Models in Cartesian and internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

摘要

We found an error in the calculation of the normal mode displacements in internal coordinates that we used to compute the vibronic spectra of carotenoids with the Adiabatic Hessian (AH) model in the original paper. The error derived from an inconsistency in the sign convention adopted for dihedrals in the calculation of the displacements and of the elements of the Wilson B matrix. We fixed the error and recomputed all the spectra obtained in ref 1 with the AH-int model (AH model described in internal coordinates). Figure 1 compares the original and the corrected spectra. The spectra simulated with the Vertical Hessian (VH) model in Cartesian coordinates, not affected by the error, are also included along with the experimental ones.