Gausssum manual

Megha Sharma. Dear ma'am, I got TDOS plot by opening the Guassian's output file only. But If I want to plot, for example- the TDOS of a cluster of 10 atoms along with the DOS for single atom out of a total of 10 atoms in the same plot, is it possible to do so? The Section of its manual illustrated how to plot electron density difference between excited state and ground state, www.doorway.ru files corresponding to the two states are needed. You can also. Chemissian is an analyzing tool of the molecule electronic structure and spectra. It allows one to build and analyze molecular orbital energy-level diagrams (Hartree-Fock and Kohn-Sham); analyze calculated experimental UV-VIS electronic spectrum and compare it with experimental one on the same plot; calculate and visualize natural transition orbitals, electronic and spin densities and prepare.

GaussSum parses the output files of ADF, Dalton, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar, Molpro, NWChem, ORCA, Psi and QChem calculations to extract useful information. It is written by Noel O'Boyle and is available for free under the GNU Public License. For up-to-date information, please see www.doorway.ru 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, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, MO contributions and more. Using GaussSum open the log file and choose Orbitals. Pick the DOS option. See the previous section for information on the options. Click on the GaussSum logo. GaussSum calculates the percent contributions of each of the groups to each of the molecular orbitals. This may take a few minutes.

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