cclib 0.8 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, Jaguar, Molpro and PC GAMESS.
Among other data, cclib extracts:
* coordinates and energies
* information about geometry optimization
* 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 the
electronic properties of molecules using analyses such as:
* Mulliken and Lowdin population analyses
* Overlap population analysis
* Calculation of Mayer's bond orders.
(For a complete list see
http://cclib.sf.net/wiki/index.php/Calculation_Methods).
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
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