Scientific Application – Gaussian

Table of Contents

Overview

Setting up your Environment and Invoking

Tutorials

Notes for Usage

Links

Recommended Citations

Additional Help

Overview

Gaussian is capable of predicting many properties of molecules and reactions, including molecular energies and structures, bond and reaction energies, spectroscopic (IR, UV, Raman, NMR) properties, and reaction pathways. Computations can be carried out on molecules in the gas phase or in solution. Molecules in their ground and excited states can be calculated, too. Gaussian provides insight into chemical properties for experimental research chemists, leading to better understanding of chemical phenomena. 

Research Computing Server(s): Kure, Killdevil
Default Version: 09d01
Installed Version(s): 03e01, 09b01, 09c01, 09d01

Setting up your Environment and Invoking

Before running Gaussian, a Gaussian input file and the name of that file are required. The input file should contain instructions on what kind of computation to perform, comments, and the molecular description using z-matrix or Cartesian coordinates. The output file is designated to be named with the filename “gausjob.log”.

Depending on your local computer setup, choose any of the following ways to access Gaussian. The following support documents assume that you are using the Gaussian input file “gausjob.com”. You can use any filename you want for your Gaussian jobs.

Tutorials

Notes for Usage

  • Instructions for invoking GaussView on a Research Server can be found at the Research Computing GaussView Help Page .
  • The default Gaussian version is 03 E01. Gaussian 09 version A02, B01, C01 are also available for use. To use version B01, please remove any previous version of Gaussian 03 with the command:
  • To set up your future login sessions to run Gaussian on Kure or Killdevil use the “module” command:
module initadd gaussian
  • This command will not affect your current session, only later logins. To add Gaussian for your current session use:
module add gaussian
  • If you want some other version of Gaussian than the default, you will need to specify the version on the “module” command. For example:
module add gaussian/09b01
  • The various versions of all the module software are shown using the command:
 module avail
  • To use our resources more efficiently, we suggest that you run Gaussian jobs in serial mode or, if parallel, no more than four way.
  • To enhance the I/O performance, we have set the environment variable, GAUSS_SCRDIR, to “/netscr/gausswork” on Kure, and “/lustre/appscr/gausswork” on Killdevil where your Gaussian work files will be located. Please do not overwrite it in your input file unless you really have to. Details of how to set Gaussian environment variables are available here .
  • Any checkpoint (.chk) file in the $GAUSS_DIR directory will be kept for two months after its last update and then will be automatically deleted without backup.
  • If Gaussian is used to obtain a result, and that research result is published in the literature, the campus license agreement for Gaussian requires that you acknowledge the usage of Gaussian in an appropriate citation. Please check out the Gaussian Citation for more information and details regarding the required format for the citation.

Links

Recommended Citations

  • Official Gaussian Literature Citation
  • J. B. Foresman and A. E. Frisch, “Exploring Chemistry with Electronic Structure Methods”, 2/e, Gaussian, Inc., Pittsburgh, 1993.
  • A. E. Frisch and M. J. Frisch, “Gaussian 98 User’s Reference”, 2/e, Gaussian, Inc., Pittsburgh, 1998.
  • M. J. Frisch, A. B. Nielsen, and A. E. Frisch, “Gaussian 98 Programmer’s Reference”, 2/e, Gaussian, Inc., Pittsburgh, 1998.

Additional Help

Research Computing home page