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Gaussian and GaussView BasicsDescriptionGaussian is a general purpose electronic structure package for use in computational chemistry. It can predict properties of molecules and reactions including: molecular energies and structures, energies and structures of transition states, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, molecular orbitals, atomic charges, multipole moments, NMR shielding and magnetic susceptibilities, vibrational circular dichroism intensities, electron affinities and ionization potentials, polarizabilities and hyperpolarizabilities, and electrostatic potentials and electron densities.GaussView is a graphical user interface designed to be used with Gaussian to make calculations easier, quicker and more efficient. Highlights: Powerful computational chemistry package. Availability and SetupThere are currently two versions of Gaussian and GaussView available on the AIX and Linux cluster machines:Gaussian 03 is provided exclusively for the use of Boston University faculty, students, and staff. An application must be submitted and approved before one can start using the product. Gaussian 98 is provided for all SCF users including those who cannot use the newer Gaussian 03 package. The commands for running Gaussian 03 and Gaussian 98 differ slightly:
While GaussView can be easily started on the command line, Gaussian requires the following:
Here is a sample input file for your reference. Please note that there must be a newline at the end of your input file in order for it to be processed correctly. Once all input and resource specifications are prepared, Gaussian may be run interactively using one of two command styles: An easier way to run Gaussian is through a shell script. Here is a sample execution script for your reference. This script will properly set up Gaussian to use the local scratch space of the machine it is running on. Longer running jobs should be submitted to the batch system. Consult the Running Jobs page for the particular machine you are using (found under the Computation menu above) for details. Using Gaussian and GaussViewExperienced users can find all related Gaussian files at /usr/local/apps/gaussian-03/g03 and /usr/local/apps/gaussian-98/g98.Additional Help/DocumentationOnline, you can visit the Gaussian WWW site which includes information such as a FAQ, release notes, product information and more.There is also a PDF format slide presentation entitled Introduction to GaussView and Gaussian available. Document Name: gaussian Author/Maintainer: Aaron D. Fuegi (aarondf@bu.edu) Executable: /usr/local/bin/g03, /usr/local/bin/gview Keywords: gaussian, gauss, view, molecular, quantum, chemistry Machines List: IBM p655, Linux Cluster Created February 16, 1999; Last Revised May 02, 2006; Last Modified July 15, 2009 URL of this document: http://scv.bu.edu/documentation/software-help/scientific-engineering/gaussian.html Go up to SCV Software Packages |
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| OIT | CCS | July 15, 2009 |