Gaussian 03
by Gaussian, Inc.
Gaussian 03 is a Suite of Programs to Perform Semi-empirical and
Ab initio Molecular Orbital Calculations
To gain access to gaussian on the supercomputers in the Supercomputing facility at Texas A&M University you will need to send an e-mail to
Lisa M. Perez requesting access.
Please include your Name, Position, Department, and Advisor's in the e-mail.
You will also need to include your username on the sc machines and which machines to grant access to gaussian (k2, agave, cosmos, and/or hydra)
Instructions on how to set up Gaussian 03 on
cosmos,
chmsgi,
k2,
agave, a
windows machine, and on a Macintosh running
MacOS X.
Useful T-Shell scripts for Gaussian 03:
qprep cubeprep vieworbs
Instructions for Gaussian 98
Running G03:
chmsgi.chem.tamu.edu - chemistry departmental 8 processor SGI Origin300
To run the default version of Gaussian 03 (D.02) you will need to add the following 2 lines to your .tcshrc file
setenv g03root /chem/g03
source $g03root/g03/bsd/g03.login
To run an older version of Gaussian 03 you will need to add the following 2 lines to your .tcshrc file
setenv g03root /chem/g03/g03_version
source $g03root/bsd/g03.login
where
version should be replaced by one of the available versions: B04, B05, C01, or C02
For example to run version B.04 you should have the following two lines in your .tcshrc file:
setenv g03root /chem/g03/g03_B04
source $g03root/g03/bsd/g03.login
You may only have the settings for one version of G03 in your .tcshrc file. If you have more than one setting, the last setenv command for G03 in your .tcshrc will determine
which version of G03 is active.
note: G98 checkpoint files are not compatible with G03. Use the utility c8603 to translate your G98 checkpoint file. Sytax: c8603 filename.chk.
All jobs that last longer than 20 minutes must be submitted to the queueing system (PBS). Please visit the qprep
link to
get information on how to submit a job to the queueing system and/or to download the script file (qprep) that will assist you in submitting jobs to the queueing system.
k2.tamu.edu - Supercomputing 42 processor SGI Origin 3800
To obtain the most recent information about the versions of Gaussian available on k2 and the environmental variables necessary to run them,
you will need to login to k2 and type: man g03
Gaussian 03 version C.02 is available on k2.
To run g03 version C.02 you will need the following 2 lines in your .tcshrc file:
setenv g03root /usr/local/g03
source $g03root/g03/bsd/g03.login
note: G98 checkpoint files are not compatible with G03. Use the utility c8603 to translate your G98 checkpoint file. Sytax: c8603 filename.chk.
agave.tamu.edu - Supercomputing 32 Processor IBM Regatta pSeries 690
Gaussian 03 version C.02 is available on agave.
To run g03 version C.02 you will need the following 2 lines in your .tcshrc file:
setenv g03root /usr/local/g03
source $g03root/g03/bsd/g03.login
note: G98 checkpoint files are not compatible with G03. Use the utility c8603 to translate your G98 checkpoint file. Sytax: c8603 filename.chk.
cosmos.tamu.edu - Supercomputing 128 Processor SGI Altix 3700
Gaussian 03 version C.02 is available on cosmos.
To run g03 version C.02 you will need the following 2 lines in your .bashrc file:
export g03root="/usr/local/g03/c02.scsl"
. $g03root/g03/bsd/g03.login
For more information about the machines available through supercomputing and how to obtain an account, please visit the supercomputing facility web site:
http://sc.tamu.edu/
Gaussian 03 for Windows
The LMS in collaboration with faculty in the departments of Chemistry, Chemical Engineering and Atmospheric Sciences has purchased a site license
for the windows version of Gaussian 03 and GaussView (the interface to Gaussian 03).
To obtain the software for your research group, you must:
- Obtain a copy of the license License to Use Agreement (Gaussian Inc.) and the Gaussian 03W and GaussViewW license agreement (LMS) from Lisa M. Pérez (Rm 2109 Chemistry; 845-9384).
- The research advisor must sign the Gaussian 03W and GaussViewW license agreement and return it to Lisa M. Pérez.
- Once the license agreement is signed, you will then be lent a copy of the software to install on pc's that are owned and supervised by the research advisor.
- The software is not to be copied or transfered to anyone outside of the research group.
Gaussian 03 for MacOS X
The LMS in collaboration with faculty in the departments of Chemistry and Chemical Engineering has purchased a site license for the MacOS X version of Gaussian 03.
To obtain the software for your research group, you must:
- Obtain a copy of the license License to Use Agreement (Gaussian Inc.) and the Gaussian 03M license agreement (LMS) from Lisa M. Pérez (Rm 2109 Chemistry; 845-9384).
- The research advisor must sign the Gaussian 03M license agreement and return it to Lisa M. Pérez.
- Once the license agreement is signed, you will then be lent a copy of the software to install on the Mac's that are owned and supervised by the research advisor.
- The software is not to be copied or transfered to anyone outside of the research group.
qprep - qprep is a T-Shell script that will submit G03 jobs to the queueing system on chmsgi, cosmos, agave, and k2.
Please visit the
Utilities web page for more information and/or to download qprep
cubeprep - cubeprep is a T-Shell script that will generate low resolution molecular orbital, potential or density cube files using G03 or G98
and a previously generated checkpoint file. You may then use a visualization program such as GaussView to open the cube file and visualize the orbitals.
Please visit the
Utilities web page for more information and/or to download cubeprep
vieworbs - vieworbs is a T-Shell script that will generate low resolution molecular orbital, potential or density cube files using G03 or G98
and a previously generated formatted checkpoint file and automatically load the orbitals into Cerius
2.
Please visit the
Utilities web page for more information and/or to download vieworbs.
