nwhess2freq Icon


Calculates frequencies/modes from an nwchem generated hessian

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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 for instructions.

Simply download the file and start Octave in the download directory.

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