cclib 0.6.1 review
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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 Mayer's bond orders.
Requirements:
Python
What's New in This Release:
cclib: The "import cclib.parsers" statement failed due to references to Molpro and Jaguar parsers which are not present
Gaussian parser: Failed to parse single point calculations where the input coords are a z-matrix, and symmetry is turned off.
cclib 0.6.1 keywords