Absorption and emission spectra from the lowest energy transition in BODIPY have been simulated in the gas and water phase using a quantum mechanics/molecular mechanics approach, with DFT and the maximum overlap method (MOM). A post SCF spin purification to MOM yields transition energies in agreement with experimental data. Spectral bands were simulated using structures from ab initio molecular dynamics simulations steroids, in which the solvent water molecules are treated classically and DFT is used for BODIPY.
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