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Gaussian At ABCC
Name: 
Gaussian
Version(s): 
g98(rev.A11.3)
g03 (rev.B.04)
Category: 
Quantum Chemistry
Author(s)/Vendor(s): 
Gaussian,Inc.
Carnegie Office Park, Bldg. 6
Pittsburgh, PA 15106, U.S.A.
Voice: 412 279-6700
Fax: 412-279-2118
info@gaussian.com
Program Description: 
Gaussian is an electronic structure program. Designed to model a broad range 
of molecular systems under a variety of conditions, it performs its computations 
starting from the basic laws of quantum mechanics. It is used to study molecules 
and reactions, including both stable species and compounds which are difficult 
 or impossible to observe experimentally: short-lived intermediates, transition 
structures and the like.

Gaussian can predict energies, molecular structures, vibrational frequencies along 
with the numerous molecular properties for systems in the gas phase and in solution.
Computer platform(s): 
SGI MIPS (Irix), SGI Altix (Linux) - version g03 only, IBM
Location: 
Gaussian98 is at:
/usr/local/fbscapp/g98_A11.3 

Gaussian03 is at:
/usr/local/fbscapp/g03_B04
Access: 
Account at ABCC is required to use Gaussian.

When using C-shell the following commands will start Gaussian98:

 setenv g98root /usr/local/fbscapp/g98_A11.3
 source $g98root/g98/bsd/g98.login
 setenv GAUSS_SCRDIR /usr/tmp/$user
 g98 < inputfile > outputfile
     
The following command will start Gaussian03:

setenv g03root /usr/local/fbscapp/g03_B04
setenv GAUSS_SCRDIR /usr/tmp/$user
source $g03root/g03/bsd/g03.login
g03 < inputfile > outputfile
Documentation: 
http://www.gaussian.com/techinfo.htm

Check also examples and tutorials in the
directory /usr/local/fbscapp/g98_A11.3/g98/explore.
Web Site: 
http://www.gaussian.com
ABCC Contact Person: 
Karol Miaskiewicz
miaskiew@ncifcrf.gov
301-8465664
Created By: 
miaskiew
Created Time: 
2001-10-17
Updated By: 
miaskiew
Updated Time: 
2004-09-14
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