Accurately simulating optical spectra for multichromophoric systems is fundamental to assess the validity of quantum chemical calculations. However, it is a complicated challenge, owing to the interplay of electronic and vibronic couplings.

In this collaboration with MIT professor Jianshu Cao, we assess the full cumulant expansion, a new inexpensive method to compute optical lineshape of multichromophoric systems from the results of quantum chemical calculations.


Link: https://doi.org/10.1021/acs.jpcb.0c05180
Preprint: https://doi.org/10.26434/chemrxiv.12436487.v1