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    nwhess2freq

    Calculates frequencies/modes from an nwchem generated hessian

    This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation. The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc. See the README in the code repository...
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  • 2
    A matlab/octave based reaction transport model describing microbially mediated isotope fractionation processes in porous media.
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