cclib 0.6 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, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.
Compared to cclib 0.5, the main changes are:
* addition of a GAMESS-UK parser
* Overlap Population analysis now much faster
* renamed guesstype to ccopen
* Several bug fixes for the ADF and Gaussian parsers
For more details, see http://cclib.sf.net/wiki/index.php/Changelog
Among other data, cclib extracts:
* coordinates
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of a TD-DFT calculation
(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).
cclib also provides some calculation methods for interpreting some electronic
properties of molecules using analyses such as:
* Mulliken population analysis
* Overlap population analysis
* Calculation of Mayer's bond orders.
For information on how to use cclib, see
http://cclib.sf.net/wiki/index.php/Using_cclib.
If you need help, find a bug, want new features or have any questions, please
send an email to our mailing list:
https://lists.sourceforge.net/lists/listinfo/cclib-users
If you implement any computational chemistry algorithms using cclib, please
consider donating the code to the project.
Regards,
The cclib development team
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