GaussSum Analyze the output of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS to extract and calculate useful info.
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analyze extract extraction information extractor coop spectrum plotter adf output analyzer

GaussSum Description

Analyze the output of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS to extract and calculate useful info. 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: · Fix bug in importing cclib (Daniel Liedert). Parser updated to handle Gaussian09 CD output (Rino Pescitelli).

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