TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator
Kelley, Anne (2017), TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator, UC Merced Dash, Dataset, https://doi.org/10.6071/M32Q0X
This Fortran code calculates resonance Raman and absorption spectra using the time-dependent wavepacket method with two
excited electronic states for a molecule with up to 30 vibronically active vibrations. The ground and excited state vibrational
frequencies may be different and coordinate dependence of the electronic transition moment may be included in any number
of modes, but the ground and excited state normal modes are assumed to be parallel (no Duschinsky rotation). Up to three of
the vibrational modes may be thermally populated in the initial state up to n = 2. It uses Mukamel's Brownian oscillator model
for the solvent induced broadening in the overdamped limit. All deltas and dudqs are in ground state dimensionless coordinates.