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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.
    Downloads: 0 This Week
    Last Update:
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  • 2
    ChemM is a free chemical manager for storing and searching information about reagents in laboratory. Allows substructure/exac matching as well as searching by name/cas numbers/reagent codes.
    Downloads: 0 This Week
    Last Update:
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