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.

                                        February 15, 2008                             GAUSSSUM(1)