GaussSum 1.0.5 / 2..1.6
GaussSum is a GUI application that can analyze the output of ADF, Jaguar, GAMESS (US), Gaussian, GAMESS-UK 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. 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 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. What's New in This Release: · Can now handle unrestricted TD-DFT calculations correctly (previously there were errors in the contribution descriptions in UVData.txt).