GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations to extract useful information.

It is written by Noel O'Boyle and is available for free under the GNU Public License. For up-to-date information, please see http://gausssum.sf.net.

GaussSum version 2.1 can do the following:

display all lines containing a certain phrase

follow the progress of the SCF convergence

follow the progress of a geometry optimisation

extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals

plot the density of states spectrum (and the partial density of states, in the case of groups of atoms)

plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups

extract information on the UV-Vis transitions, including the change in the charge density of groups of atoms

plot the UV-Vis spectrum and the circular dichroism spectrum

extract information on IR and Raman vibrations

plot the IR and Raman spectra, which may be scaled using general or individual scaling factors

Handle compressed log files (.zip, .gz, .bz2) as easily as regular log files.

Release Notes for Version 2.1.6: Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).

Release Notes for Version 2.1.5: Updated cclib to cclib 0.9+ (r840). Fixed problem reparsing GeoOpts. Fixed problem with exe on Windows with default Gnuplot and Docs locations.

Release Notes for Version 2.1.4: Bugfixes for UVData.txt which had incorrect % contributions of singly-excited configurations and incorrect changes in electron density of groups.

Release Notes for Version 2.1.3: Bugfixes for incorrect data for energies in CDSpectrum.txt and incorrect units in heading in UVData.txt. Updated cclib to cclib 0.8 beta

Release Notes for Version 2.1.2: Bugfix for off-by-one error in orbital names in major and minor contributions in UVData.txt.

Release Notes for Version 2.1.1: Updated the code to save results to gausssum2.1 subfolder, along with some minor documentation fixes

Release Notes for Version 2.1.0:

Major update in parsing library (upgraded from cclib 0.6.1 to cclib 0.8dev)

Jaguar log files now supported

Compressed log files (.zip, .gz., .bz2) supported

Underlying code now uses Numpy for numerical calculation, rather than the deprecated Numeric

Fixed error in the output of DOS_spectrum.txt where the 'Total' column was equal to the values for the first group

Fixed problem plotting the COOP

Release Notes for Version 2.0.6: Plotting the PDOS was failing due to 'type' issues with Numeric arrays (due to changes in cclib 0.6.1).

Release Notes for Version 2.0.5: Parsing was failing for Gaussian files with "pop=regular".

Release Notes for Version 2.0.4: Plotting vibrational frequencies now works for GAMESS calculations that have imaginary frequencies (bug fix in cclib).

Release Notes for Version 2.0.3: Plotting vibrational frequencies now works for frequencies that don't have symmetry labels.

Release Notes for Version 2.0.2: COOP now works for unrestricted calculations.

Release Notes for Version 2.0: main differences compared to GaussSum 1.0

This is the first release of GaussSum that uses cclib to parse output files.

Calculation of the DOS and COOP uses matrix algebra now, and is almost instant.

Images can now be saved as .png files.

Groups can be described in terms of atomic orbitals now (and not just atoms).