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, GaussSum 2.1, 2007. Available at
http://gausssum.sf.net.
N. M. O’Boyle, A. L. Tenderholt and K. M. Langner. J. Comp.
Chem. 2007.
N. M. O’Boyle, A. L. Tenderholt and K. M. Langner. J. Comp.
Chem. 2008, 29, 839-845.
in press.
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