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 pyviblib class library. Please also refer to the manual.
Mac OS X and Windows users can profit from the “all-in-one” installation archives.
A few relevant papers can be found here. If results produced with PyVib2 appear in a published work, please cite the program as follows.
For questions, proposals, reporting bugs or requesting features, please write an email to the mailing list.
References
| [*] | Abstract of the thesis of Maxim Fedorovsky |
| [†] | GNU General Public License |
| [‡] | DALTON, a molecular electronic structure program, Release 2.0 (2005) |
| [§] | Gaussian Inc. |
