---
name: "gausssum"
section: "1"
platform: "linux"
package: "gausssum"
version: "3.0.2-2"
release: "Debian 13 (Trixie)"
platforms: ["linux"]
url: "https://new.carta.tech/gausssum"
---

# gausssum(1)

parses the output of a Gaussian, GAMESS or HyperChem job

## 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)](/gnuplot/1.md) 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)](/gnuplot/1.md)

*/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*.