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TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator

Citation

Kelley, Anne (2017), TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator, Dataset, https://doi.org/10.6071/M32Q0X

Abstract

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.