GaussSum 2.2.6.1

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, MO levels, geometry optimization, UV-Vis/IR/Raman spectra, MO contribution, etc.

Here are some key features of "GaussSum":

· display all lines containing a certain phrase
· follow the progress of the SCF convergence
· follow the progress of a geometry optimization
· 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.

What's New in This Release: [ read full changelog ]

· Parser updated to cclib r923 (Ben Stein, Marius Retegan).
· Removed minus signs in output for TD-DFT (previously these indicated the sign of the contribution).
· Corrected equation used for circular dichroism to match that from Stephens and Harada (see circular dichroism docs for ref).