gausssum - parses the output of a Gaussian, GAMESS, or HyperChem job.

gausssum [filename]

GaussSum parses the output file of a Gaussian, GAMESS, or HyperChem computational chemistry job to extract useful information. It uses GNUPlot to graphically display of the output. GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem)

- display all lines containing a certain phrase (any)

- follow the progress of the SCF convergence (Gau,GAM)

- follow the progress of a geometry optimisation (Gau,GAM)

- extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals (Gau,GAM)

- plot the density of states spectrum (and the partial density of states, in the case of groups of atoms) (Gau,GAM)

- plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups (Gau,GAM)

- extract information on the UV-Vis transitions (Gau,Hyp), including the change in the charge density of groups of atoms (Gau)

- plot the UV-Vis spectrum (Gau,Hyp) and the circular dichroism spectrum (Gau)

- automate the creation of electron density difference maps, which visually show the change in charge density associated with a given electronic transition (Gau)

- extract information on IR (Gau,GAM) and Raman vibrations (Gau)

- plot the IR and Raman spectra, which may be scaled using general or individual scaling factors (Gau)

gnuplot (1).

/usr/share/doc/gausssum/html/ (or equivalent on your system)

This manual page was written by Jordan Mantha mantha@ubuntu.com for the Debian system (but may be used by others). Permission is granted to copy, distribute and/or modify this document under the terms of the GNU General Public License, Version 2 any later version published by the Free Software Foundation.

On Debian systems, the complete text of the GNU General Public License can be found in /usr/share/common-licenses/GPL.