GaussSum iconGaussSum 3.0

ADF and GAMESS analyzer
GaussSum is a handy GUI-based application that can be used to analyze 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 optimization, UV-Vis/IR/Raman spectra, MO levels, MO contributions and more.

GaussSum can also extract molecular orbital information or information on the UV-VIS transitions.

Main features:

  • 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.

last updated on:
January 20th, 2014, 9:13 GMT
file size:
14.8 MB
price:
FREE!
developed by:
Noel O'Boyle
license type:
GPL 
operating system(s):
Windows All
category:
C: \ Science / CAD
download hub:
Geometry Managers

FREE!

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2 Screenshots
GaussSum - GaussSum is an application that allows you to load the files you want to analyze.GaussSum - You can use the software's Settings window to set the start / end frequencies and orbitals.
What's New in This Release:
  • This is the first version of GaussSum that uses Python 3 instead of Python 2
  • Use Matplotlib instead of Gnuplot
  • Update in parsing library (to cclib r1064)
read full changelog

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