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GaussSum is a GUI application that can analyse the output of ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar and PC GAMESS to extract and calculate useful information. This includes the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, MO contributions and more. [Full description]





[Paper on GaussSum and cclib]. Please cite this if you use GaussSum.

GaussSum is written by Noel O'Boyle, and grew from work he carried out during his PhD in Prof. Han Vos' research group at Dublin City University, Ireland. It is available for free under the GNU General Public License (GPL). If you use GaussSum to obtain results for publication, please use this citation.

If you have any problems or questions or want to be informed of new releases, send an email to me at or to the mailing list at

For information on previous versions of GaussSum, see GaussSum 2.2, GaussSum 2.1, GaussSum 2.0, and GaussSum 1.0. Another program with some similar functionality to GaussSum is QMForge. If you are interested in parsing output files in your own programs, or implementing computational chemistry algorithms, check out cclib.

GaussSum is hosted by the fantastic web-resource for opensource programs and programmers at SourceForge. The GaussSum project page can be found here. Logo