NAME

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

SYNOPSIS

gausssum [filename]

DESCRIPTION

gausssum parses the output file of a Gaussian, GAMESS or HyperChem computational chemistry job to extract useful information. It uses gnuplot(1) 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)

CITATION

If you use GaussSum to obtain results for publication, please cite it as follows:

N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem. 2008, 29, 839-845.

SEE ALSO

gnuplot(1)

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

AUTHOR

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.