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

       This  manual page was written by JordanMantha <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)

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

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

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)

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

gnuplot(1)

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

gausssum [filename]