[cclib-devel] ANN: cclib-0.5b released

[Noel O'B. <no...@ca...>]

cclib 0.5b 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), Gaussian, and PC GAMESS. (Support for
Jaguar and
GAMESS UK is being added.)

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

Regards,

 The cclib development team