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    AnharmoniCAOS

    Cagliari-Orsay model for anharmonic molecular spectra in 2nd order PT

    Given dynamical coefficients and/or derivatives of the ionic potential with respect to normal (harmonic) vibrational modes, compute anharmonic energies and electric dipole-permitted transitions and intensities using nearly-degenerate perturbation theory (i.e. properly accounting for Fermi and Darling-Dennison resonances).
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    Package quantum-octave is a set of GNU Octave functions for simulating quantum computers.
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