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Forum: ADF and ADF-GUI discussions

Topic: ANN: cclib 0.5 released

Link	Post Time	Author	Message Excerpt
259	20 Jul 2006, 10:07 AM CEST	baoilleach	cclib 0.5 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), Gaussian, and PC GAMESS. (Support for Jaguar and GAMESS UK is being added.) 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 Regards, The cclib development team

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Received on 2006-07-21 07:00:01