ANN: cclib 0.7 released

baoilleach at baoilleach at
Wed Mar 21 23:17:36 CET 2007

cclib 0.7 is now available for download from

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, Jaguar and PC GAMESS.

The main new features in this release are:

* a Jaguar parser
* cclib now extracts the Gaussian basis, the MP-corrected energies,
and the Cartesian displacement vectors
* Charge Decomposition Analysis, Fragment analysis

For more details, see

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

cclib also provides some calculation methods for interpreting some
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

If you need help, find a bug, want new features or have any questions,
send an email to our mailing list:
   cclib-users at

   The cclib development team

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