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Analyzed about 2 months ago. based on code collected 3 months ago.
cclib 0.6 beta released
Posted over 18 years ago by [email protected] (Noel O'Boyle)
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 interpreting (0 comments)
cclib-0.5 released
Posted almost 19 years ago by [email protected] (Noel O'Boyle)
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 (0 comments)
cclib-0.5 released
Posted almost 19 years ago by Noel O'Boyle
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 ... [More] (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 [Less]
cclib-0.5 released
Posted almost 19 years ago by [email protected] (Noel O\'Boyle)
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 (0 comments)
cclib 0.5 beta released
Posted almost 19 years ago by [email protected] (Noel O'Boyle)
cclib 0.5b is now available for download from http://cclib.sf.net.cclib is an open source library, written in Python, for parsing and interpreting (0 comments)
cclib 0.5 beta released
Posted almost 19 years ago by Noel O'Boyle
cclib 0.5b 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 ... [More] (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 [Less]
cclib 0.5 beta released
Posted almost 19 years ago by [email protected] (Noel O\'Boyle)
cclib 0.5b is now available for download from http://cclib.sf.net.cclib is an open source library, written in Python, for parsing and interpreting (0 comments)