cclib 1.0.1 is now available for download from http://cclib.sf.net.
cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and ORCA.
Among other data, cclib extracts:
* coordinates and energies
* information about geometry optimization
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of a TD-DFT calculation
(For a complete list see http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Parsed_Data).
cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as:
* Mulliken and Lowdin population analyses
* Overlap population analysis
* Calculation of Mayer's bond orders.
(For a complete list see http://sourceforge.net/apps/mediawiki/cclib/index.php?title=Calculation_Methods).
For information on how to use cclib, see
If you need help, find a bug, want new features or have any questions, please send an email to our mailing list:
If your published work uses cclib, please support its development by citing the following article:
N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008)
The cclib development team