This package provides tools to perform vibrational analysis of molecules. It is based on the output of QMCFC and PQ molecular dynamics codes developed of the University of Innsbruck.
julia> ] add VibrationalAnalysis
julia> using VibrationalAnalysis
julia> read_calculate("restart.rst", "hessian.dat", "moldescriptor.dat")
julia> calculate(atom_masses, atom_coords, atom_charges, hessian)
julia> using VibrationalAnalysis
julia> ?VibrationalAnalysis