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)