gausssum - Online in the Cloud

PROGRAM:

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.

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