Gaussian

Introduction:

Gaussian is an ab initio quantum chemistry package.

Gaussian is capable of predicting many properties of molecules and reactions, in the gas phase and solution, including:

  • Molecular energies and structures;
  • Energies and structures of vibration states;
  • Vibrational frequencies;
  • IR and Raman spectra, including pre-resonance Raman;
  • Thermochemical properties;
  • Bond and reaction energies;
  • Reaction pathways;
  • Molecular orbitals;
  • Atomic charges;
  • Multipole moments;
  • NMR shielding and magnetic susceptibilities;
  • Spin-spin coupling constants;
  • Vibrational circular dichroism intensities;
  • Electronic circular dichroism intensities;
  • g tensors and other tensors of hyperfine spectra;
  • Optical rotations;
  • Vibration-rotation coupling;
  • Anharmonic vibrational analysis and vibration-rotation coupling;
  • Electronic affinities and ionization potentials;
  • Polarizabilities and hyperpolarizabilities, both static and frequency dependent;
  • Anisotropic hyperfine coupling constants;
  • Electrostatic potentials and electron densities;

GAUSSIAN is licensed software. ARC has purchased a site
license that allows all users access to GAUSSIAN on the ARC clusters.
Users do not need to request special permission for access.

Web site:

http://www.gaussian.com.

Reference:

  • Michael Frisch, Hrant Hratchian, Alice Nielsen,
    Gaussian 09 Programmer's Reference,
    Gaussian, Inc.
  • Marco Caricato, Aeleen Frisch, Joanne Hiscocks, Michael Frisch,
    Gaussian 09 IOps Reference,
    Gaussian, Inc.

Availability:

Version 09.E_01 of Gaussian is available on the ARC clusters Bluedridge, Cascades, Dragonstooth, NewRiver and HokieOne. On some clusters, there are also slightly older versions available. To check the latest information on available versions on any ARC cluster, type "module spider gaussian".

To make version 09.E_01 available:

      module load gaussian/09.E_01

and then issue the command

      source $GAUSSIAN_DIR/bsd/g09.profile

Licensing and Citation:

Gaussian is licensed software. Inquiries about installation of the software on other systems should be referred to Gaussian Inc.

If Gaussian is used in research that is to be published, it is the researcher's obligation to acknowledge the program with a citation that includes

  • the name of the product, "Gaussian 09";
  • the source,

    Gaussian Inc,
    340 Quinnipiac Street, Building 40,
    Wallingford, CT, 06492

  • the authorship as designated by Gaussian:

    Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

Examples:

Download this tar file and untar it somewhere on your home directory. Change the directory to where your untar files exist. You should see the following files in the directory:

  • g09_input.txt, an input file.
  • g09_output.txt, the output file.
  • g09_newriver.sh, the batch file for running on the ARC NewRiver cluster.

It is suggested that you try to run this example before moving on to your own work.

Here is an example of a batch file that could be used to run Gaussian on the ARC NewRiver cluster:

#! /bin/bash
#
#PBS -l walltime=00:05:00
#PBS -l nodes=1:ppn=8
#PBS -W group_list=newriver
#PBS -q open_q
#PBS -j oe
#
#  Move to working directory.
#
cd $PBS_O_WORKDIR
#
#  Clear old modules, load gaussian
#
module purge
module load gaussian/09.E_01
#
#  Set up the Gaussian environment.
#
source $GAUSSIAN_DIR/bsd/g09.profile
#
#  Run gaussian on the input file.
#
g09 < g09_input.txt > g09_output.txt

Here is the text of a small input file:

%nproc=4                      
#P TEST STO-3G COMPLEX pop=full scf=conventional
 
Gaussian Test Job 01
SINGLET DELTA STO-3G//STO-3G DIOXYGEN
 
 0 1
 O
 O 1 R
 
R 1.220