LUMO+29 HOMO-249 Turning to the large model system, we observe a strong blue shift compared to the medium model system. This shift is anomalous in the sense that it opposes the trend in going from the small to the medium model system where a redshift was observed. The blue shift is also larger than the redshift such that the calculated spectrum for the large model system also becomes blue shifted with respect to the spectrum obtained for the small model system.