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.
- 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
Used this as part of my atomic global minimum locator project. At first, I tried Openbabel without much luck. Then I found cclib, which was so much easier!
Very nice, very useful.