Table of Contents
|Capabilities of Gaussian|
|Running Gaussian at the AHPCC|
|Sample Gaussian Input Files|
|Where to find more information about Gaussian|
Quick Summary of supported methods.
Running Gaussian at the AHPCC
To run Gaussian follow these steps:
|Follow the instructions in the getting started section.|
|Prepare an input file and append .com to the name, i.e. h2o.com.|
|Run the calculation with the command "gaussian h2o" substituting the prefix of your input file for h2o.|
|You may be asked platform specific information, such as the number of nodes you wish to use. Answer these prompts as you wish.|
|Gaussian will create an output file with the same prefix as your input file, i.e. h2o.log.|
A sample input file is shown below. This will run a RHF/3-21G single point calculation on N2. If the input file had the name n2.com you would would run the calculation with the command "gaussian n2". The output file will have the name n2.log.
-----Cut Here----- % Mem=2000000 # RHF/3-21G N2 0 1 N1 N2 N1 r1 r1 1.1 -----Cut Here-----
Take a look at the output file produced by the above input file.
Gaussian Command Line Options
Almost all the functionality of Gaussian is controlled by command line options. Here are some useful commands to remember:
|# RHF/3-21G||Perform a single point calculation.|
|# RHF/3-21G Opt||Perform a geometry optimization.|
|# RHF/3-21G Freq||Perform a frequency calculation.|
|# RHF/3-21G GFInput Pop=Full||Print information about the basis set and molecular wavefunction.|
See the documentation for details on these and other commands.
Gaussian Z-Matrix Format
The Gaussian z-matrix format is a very powerful way of specifying molecular geometries. It allows you to easily specify molecular symmetry and perform constrained geometry optimization. However, it does take a little practice.
Here are many sample gaussian input files in z-matrix format.
Where to find more information about Gaussian
Documentation can be found in the form of a series of text files in the ~chem/gaussian/manuals directory. The file 3_input.txt describes the input format and most command line options. This information is also available in html format here.
A large number of sample input and output files can be found in the ~chem/gaussian/tests directory or from this page.
Also, check out the Gaussian home page.
Gaussian is a commercial product. It is available from Gaussian, Inc. at the following address.Gaussian, Inc. Carnegie Office Park, Bldg. 6 Pittsburgh, PA 15105 USA
or call (412)-279-6700
or email firstname.lastname@example.org
Gaussian 94, Revision D.3,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 1995.
Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved.
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