Fig. B.4
Optical absorption spectrum of C60 buckminsterfullerene computed using the TD-DFT(BLYP/pc-2, 350 roots, red) and TD-DFTB (mio set of parameter, 3000 roots, reduced (blue) and full (green) LR matrix) approaches. Each individual band of the fullerene was convoluted by a normalized Lorentzian function with a FWHM of 0.01 eV; intensities are expressed in eV−1.
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