Fig. shows both absorption and fluorescence lineshapes for NR in DMSO obtained using the standard ensemble and implicit solvent FTFC approaches, with corresponding spectral values given in Table . For the VEEs and VDEs contributing to the ensemble spectra, the standard deviation is only 0.08 eV due to the rigid structure of NR. The computed FWHM for absorption and emission ensemble spectral lineshapes are 0.210 and 0.179 eV, respectively. These values are underestimated compared to experimental lineshapes, see Table , which could be due to overly weak interactions of NR in DMSO or due to the missing vibronic contributions. The Stokes shift determined from the ensemble lineshapes is also underestimated at 0.234 eV.