[cclib-devel] ANN: cclib 0.6 released

[Noel O'B. <bao...@gm...>]

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