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DrawVib is a powerful graphical interface to visualise and analyze the vibrational spectra together with the atomic displacements of the vibrational normal modes calculated by a quantum chemistry program.
FUNCTIONALITIES
With DrawVib, you can:
- Analyze one particular QM result calculated by Gaussian, Gamess US.
- Show both the structure of the molecule (as well as the atomic displacements of the different vibrational normal modes) and the vibrational spectra.
- Mix between the different vibrational spectra on the same graph.
- Show the different mode contributions to a peak and click on one of them to visualize the corresponding normal mode.
- ACPs, GCMs, perform and analyze the localized modes.
- Represent the IR vector and the AAT vector.
- Represent the normal mode derivative of $\alpha$, G’ and A via an ellipsoid representation.
HOW TO GET IT?
CITATION
If you use DrawVib for your scientific work, please cite the DrawVib program in your papers: DrawVib, Vincent LIEGEOIS, UNamur, www.unamur.be/drawvib All papers that cite DrawVib will be listed on the website
