GAUSSSUM(1)						      General Commands Manual						       GAUSSSUM(1)

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 gnu-
       plot(1) to graphically display of the output. GaussSum can do the following: (Gau=Gaussian, GAM=GAMESS, Hyp=HyperChem)

       o      display all lines containing a certain phrase (any)

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

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

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

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

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

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

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

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

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

       o      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.

								 February 15, 2008						       GAUSSSUM(1)