INTRODUCTION

    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.

REQUIREMENTS

    python 2.3+, numpy 1.0+, Python Megawidgets, VTK 4.4+, Matplotlib 0.87.3+.

INSTALL

    Installation instructions can be found in the PyVib2 Manual or
    via http://pyvib2.sourceforge.net/installing.shtml or in INSTALL.

AUTHOR

    Maxim Fedorovsky <Maxim.Fedorovsky@unifr.ch, mutable@yandex.ru>
    Copyright (C) 2007 Maxim Fedorovsky, University of Fribourg (Switzerland)

ACKNOWLEDGEMENTS
    
    The author is very grateful to Prof. Werner Hug for the scientific
    inspiration and many suggestions for the program. The following people
    have taken an active part in the testing stage :
        Dmytro Dudenko (PhD student)
        Patric Oulevey (PhD student)
        
    VOAView (Dr. Jacques Haesler) and pyVib (Dr. Mohamed Zerara) programs
    were very helpful during the development of PyVib2.

    Our research group is indebted to the DALTON team for the help in getting
    started with VROA calculations.

    The project was supported by the Swiss National Science Foundation under
    grants number 200020-103750/1 and 200020-112201/1.

LICENSE

    GNU General Public License, see COPYING.
