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follow the progress of the SCF convergence (Gau,GAM)

follow the progress of a geometry optimisation (Gau,GAM)

extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals (Gau,GAM)

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

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

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

plot the UV-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau)

automate the creation of electron density difference maps, which visually show the change in charge density associated with a given electronic transition (Gau)

extract information on IR (Gau,GAM) and Raman vibrations (Gau)

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

Thanks to Prof. Ziyang Liu, who found an error in the output of orbital_data.txt for unrestricted calculations: the symmetry labels for the alpha orbitals were also used (in error) for the beta orbitals.

Thanks to Fred Coughlin, who pointed out a mistake in the equation for CD spectra, where I was supposed to divide by the prefactor instead of multiply. As a result, all calculated spectra were scaled incorrectly (i.e. right energy, wrong magnitude).

Also thanks to Fred Coughlin for noting that the CDSpectrum.txt had incorrect values for the wavelength (and hence the energy too). Typical errors were of the order of a few nm.

Added partial uvvis support for unrestricted calculations. It does everything except extract the singly-excited configurations.

Initial support for NMR calculations

The menu doesn't keep jumping every time you choose a different script (thanks to the students from Ulm for this: Ulli Bschorer, Joachim Frank and Christian Pukelsheim)

Initial support for circular dichroism spectra - needs to be tested (any volunteers?)

Added extraction of IR spectra for GAMESS (thanks to feedback from Neil Berry)

The beta values are printed after the alpha values in orginorbs.txt, for unrestricted calculations

The overlap matrix is now read in correctly for GAMESS calculations.

Fixed problem with OPT.py for GAMESS, in the case where an optimisation is followed by a frequency calculation (thanks to Neil Berry for finding this bug).

Fixed tricky bug in MO.py, which occured in some cases for heavy metals atoms such as Hg (thanks to Elmar Neumann for pointing this out)

Many more settings are customisable, using the Settings dialog. The settings are stored per user.

Temporary files and settings are no longer stored in the GaussSum installation folder. Instead, they are stored in the usual places for Unix/Windows. This means that GaussSum can be installed by the superuser/Administrator without any problems for other users.

Orbital information can be output in a form suitable for plotting using Origin or Grace. See the example for more details.

Gnuplot version 4.0 is required, and is bundled with GaussSum for Windows.

Users no longer have to edit the PATH variable - instead, the Settings dialog box is used to indicate the location of various auxiliary programs.

UV-Vis spectra information from ZINDO/S calculations with Hyperchem can be extracted.

GeoOpt.py and SCF.py have been improved: support for GAMESS log files has been added, measurement of the progress is performed by comparison to the convergence criteria and plotted using a logarithmic scale.

File handling has improved - GaussSum changes to the folder of an opened file

Support for unrestricted calculations has been added to MO.py for Gaussian

MO.py now supports GAMESS log files

MO.py now includes the ability to draw COOP (PDOS) diagrams

DOS.py now allows recalculation of the DOS spectrum from an existing orbital_data.txt

Improved handling of 'difficult' log files :-)

Added option for FWHM of the Gaussian curves used to create the DOS and COOP diagrams

Output is written to a subfolder in the folder containing the log file

Individual scaling of Raman and IR peaks is now possible

Various small features: occupied and virtual orbitals have different colour in DOS plots, IR plots have title at bottom of graph, GaussSum may be started from any folder