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About: Nuclear ensemble approach     Goto   Sponge   NotDistinct   Permalink

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The Nuclear Ensemble Approach (NEA) is a general method for simulations of diverse types of molecular spectra. It works by sampling an ensemble of molecular conformations (nuclear geometries) in the source state, computing the transition probabilities to the target states for each of these geometries, and performing a sum over all these transitions convoluted with shape function. The result is an incoherent spectrum containing absolute band shapes through inhomogeneous broadening.