Combining Multireference Perturbation Theory with the Reference Interaction Site Model for Describing Excited States in Solution

摘要

Development of new fluorescent molecules has facilitated advances in bioimaging. Recently, molecules with fluorescence in the 1000-1700 nm range have been capturing attention acquiring higher permeability, yet are underexplored. Theoretical study of these molecules can provide complementary or direct descriptions of the excitation, accelerating their development;; however, high-accuracy determination of state energy level is required since the spectra of interest are in a narrow energy range.