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Welcome to the homepage of PyVib2
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PyVib2 is a program for **analyzing** vibrational motion and vibrational
spectra, written in pure Python.
The project has been started by Maxim Fedorovsky as a part of his Ph.D. thesis
[*]_ in Prof. Werner Hug's research group, and officially released under the
terms of the GNU General Public License (GNU GPL) [*]_ in April 2007.

The program 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 main features of PyVib2. As of version 2.0,
a unique feature, **synthesizing** vibrational spectra of molecules from those
of their in general arbitrarily chosen fragments, has been implemented and
seamlessly integrated into the graphical user interface.

Output files of Raman/ROA and IR/VCD calculations, obtained 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) is
available to the user for saving results. 

All the functionality is accessible through the :doc:`pyviblib <class_library>`
class library. Please also refer to the :doc:`manual <manual>`.

Mac OS X and Windows users can *profit* from the
`"all-in-one" installation archives <http://sourceforge.net/project/showfiles.php?group_id=190160&package_id=222925&release_id=499011>`_.

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

For questions, proposals, reporting bugs or requesting features,
please write an email to the
`mailing list <https://lists.sourceforge.net/lists/listinfo/pyvib2-users>`_.

.. toctree::
   :maxdepth: 1

   download
   Installation instructions <install>
   Gallery <gallery>
   Manual <manual>
   class_library
   programmers_guide
   Hints and tricks <hints_tricks>
   material
   papers
   citing
   acknowledgements
   links

.. rubric:: References

.. [*] `Abstract of the thesis of Maxim Fedorovsky <http://www.unifr.ch/science/diplome08/html/pdf/03-221-348.pdf>`_
.. [*] `GNU General Public License <http://www.gnu.org/licenses/gpl-2.0.html>`_
.. [*] `DALTON, a molecular electronic structure program, Release 2.0 (2005) <http://www.kjemi.uio.no/software/dalton/dalton.html>`_
.. [*] `Gaussian Inc. <http://www.gaussian.com/>`_