一个分析工具 GaussSum is a GUI application that can analyse the output of ADF, GAMESS (US), GAMESS-UK, Gaussian, 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. GaussSum can also extract molecular oribtal information or information on the UV-VIS transitions. 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
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