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 |