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


       gausssum [filename]


       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

       ·      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)


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

              N.    M.    OBoyle,    GaussSum   2.1,   2007.   Available   at

              N. M. OBoyle, A. L. Tenderholt and  K.  M.  Langner.  J.  Comp.
              Chem. 2007.

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

       in press.



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


       This manual page was written by Jordan Mantha  <>  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