[cclib-devel] ANN: cclib 0.6 beta released

[Noel O'B. <noe...@ma...>]

cclib 0.6b is now available for download from http://cclib.sf.net.

cclib is an open source library, written in Python, for parsing and inter=
preting
the results of computational chemistry packages. It currently parses outp=
ut
files from ADF, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS.

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 electr=
onic
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, pl=
ease
send an email to our mailing list:
	https://lists.sourceforge.net/lists/listinfo/cclib-users

Regards,

 The cclib development team