[cclib-users] ANN: cclib 0.6.1 released

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

cclib 0.6.1 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, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.

This is a bug fix release. Compared to cclib 0.6, the main changes are:
   * cclib: The "import cclib.parsers" statement failed due to references to
              Molpro and Jaguar parsers which are not present in the release
   * Gaussian parser: can now handle calculations described using a z-matrix
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