GAUSSSUM(1)

💖 GAUSSSUM(1) 💖

okay bestie, welcome to the gausssum page from your General Commands Manual — yes it's a real grown-up manual page, but we're doing this my way 🎀

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✨ NAME ✨

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

like, it literally reads your chemistry program's output file and pulls the good stuff out of it. no cap. 💅

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🦋 SYNOPSIS 🦋

gausssum [filename]

that's it. that's the whole vibe. one optional file and she's off 🌸

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👑 DESCRIPTION 👑

so 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 the output. and like, GaussSum can do all of this: (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)

not her doing eleven different jobs and slaying every single one 😭🔥 main character energy fr fr

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🌈 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.

give credit where credit is due, bestie, it's the rules 🫶

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⭐ SEE ALSO ⭐

• gnuplot(1)
• /usr/share/doc/gausssum/html/ (or equivalent on your system)

go read the docs, iykyk 💜

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🌸 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.

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and that's the whole page, angel 💖 this one's dated February 15, 2008 and it comes from the General Commands Manual — iconic, timeless, obsessed. periodt 💅✨