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cclib


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OS: Linux

License: Freeware, LGPL





cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages.

The current version, cclib 0.9, parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and PC GAMESS

Among other data, cclib extracts:

* atom coordinates
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of TD-DFT calculations

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.

http://cclib.sourceforge.net/wiki/index.php/Main_Page



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