GaussSum 3.0

Powerful application that helps you analyze the output of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS, including the progress of the SCF cycles, geometry optimization and other features
GaussSum is a software application specialized in parsing the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations in order to extract useful data.

The advantages of being portable

This is a portable program that can be run on your computer without having to go through installation steps. Plus, it doesn’t leave any entries in the Windows registry.

You may copy it on any USB flash drive or other devices and take it with you whenever you need to analyze the output of ADF and GAMESS files.

User interface

GaussSum adopts a clean and intuitive layout that allows you to tweak the dedicated parameters with minimal effort.

Files can be imported in the working environment using the built-in browse button, so you cannot rely on the drag-and-drop support. You are allowed to import data from OUT, LOG or ADFOUT file format, and the tool can also handle compressed log files, such as ZIP, GZ and BZ2.

Plotting and extracting data options

GaussSum is able to reveal all lines including a certain phrase, monitor the progress of SCF convergence and geometry optimization, display molecular orbital information (contributions of groups of atoms to the molecular orbits), as well as extract data about IR and Raman vibrations.

When it comes to plotting options, you are allowed to plot the density of state spectrum (as well as partial density of states when dealing with groups of atoms), crystal orbital overlap population (COOP) spectrum (in order to view data about the bonding/anti-bonding nature of an overlap between atoms/groups), UV-Vis spectrum and the circular dichroism spectrum, as well as IR and Raman spectra (you can make use of general and individual scaling parameters).

Last but not least, you can view error messages and configure several settings related to search terms, frequencies, orbitals as well as electronic transitions.

Bottom line

All in all, GaussSum comes with the right tools for helping you analyze, extract and monitor the progress of SCF cycles, geometry optimization, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.

Reviewed by , last updated on September 25th, 2014


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

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softpedia rating

4.0/5

user rating 4

4.1/5
 

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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
 

Application description

GaussSum is a handy GUI-based application that can be used to analyze the output of ADF, GAMESS (US), GAMESS-UK, Gauss...

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