cclib1.3 - Download
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Publisher Description
IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib:Repository (source code, tracker) - Online documentation - 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, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
Features- Parses data from computational chemistry output files
- Supports output from Gaussian, GAMESS and other popular packages
- Extracts energies, orbital data, vibrational information and much more