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cclib 0.7

Date Added: June 01, 2010 | Visits: 703

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cclib is a Python library for parsing and interpreting the results of computational chemistry packages. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayers bond orders..

Requirements: No special requirements

Platforms: Linux

Keyword: Cclib, Chemistry, Computational Chemistry, Interpreting, Libraries, Parsing, Programming, Python, Python Library, Results

Users rating: 0/10

License: Freeware

Size: 3.3 MB

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