GaussSum parses the output files of ADF, GAMESS, Gaussian 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 2.0 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

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).