cclib 0.7 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 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 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: [EMAIL PROTECTED] Regards, The cclib development team -- http://mail.python.org/mailman/listinfo/python-announce-list Support the Python Software Foundation: http://www.python.org/psf/donations.html
