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.