Dec 31 2008
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GaussSum 2.0
Fize Size:9939KB Language:English OS:Win2000/XP/2003 Date added:June 27,2007
License:Free WEB:
GaussSum is a GUI application that can analyse the output of ADF, GAMESS, etc.
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
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
