TWOSTATE, a resonance Raman excitation profile and absorption spectrum simulator
Data files
Sep 06, 2017 version files 131.50 KB
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                prof01  .txt
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                prof02  .txt
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                Twostate program readme.txt
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                twostate.f
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                twostate.in
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                twostate.out
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                twostate.txt
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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. 
  
  
		