Announce 0.6

The following is the text of the announcement email for cclib 0.6: 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