cclib

cclib 0.9 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, ORCA and PC GAMESS. (0 comments)

cclib 0.9 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, ORCA and PC GAMESS. (0 comments)

cclib 0.9 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), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA 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 If your published work uses cclib, please support its development by citing the following article: N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008) Regards, The cclib development team [Less]

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. (0 comments)

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. (0 comments)

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 ... [More] (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 [Less]

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 (0 comments)

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 (0 comments)

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 ... [More] (US), GAMESS-UK, Gaussian, Jaguar and PC GAMESS. The main new features in this release are: * Jaguar parser * extracts Gaussian basis, MP-corrected energies, 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: https://lists.sourceforge.net/lists/listinfo/cclib-users Regards, The cclib development team [Less]

cclib 0.7b 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)