Welcome to PyVib2 !

PyVib2 is a program for analyzing vibrational motion and vibrational spectra, written in pure Python. The program was developed by Maxim Fedorovsky during his Ph.D. thesis work in Prof. Werner Hug's research group. PyVib2 permits the automatic correlation of vibrational motions of molecules thereby allowing an understanding of Raman, Raman optical activity (ROA), infrared vibrational absorption (IR), and vibrational circular dichroism (VCD) spectra. The versatile representation of vibrational motions, the visualization techniques of Raman/ROA and IR/VCD generation in molecules and the production of publication quality spectra, are features of PyVib2.

Output files of Raman/ROA and IR/VCD calculations, produced with the DALTON and Gaussian quantum chemistry packages, can be directly opened. Files in the MOLDEN and XMol XYZ format can be imported and exported. A variety of formats (JPEG, TIFF, PNG, PNM, PS, PDF, Animated GIF, FLI) are available to the user for saving results.

All the functionalities are accessible via the pyviblib class library.

Windows and Mac OS X users can profit from the "all-in-one" installation archives (i.e. there is no need to install any additional software).

A few relevant papers can be found here. If results produced with PyVib2 appear in a published work, please cite the program as follows.

If you have any questions, proposals, want to report a bug or request a feature, please do not hesitate to write an email to the mailing list.