Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang-Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. T