Gaussian 98
by Gaussian, Inc.
Gaussian 98 is a suite of programs to perform semi-empirical and
ab initio Molecular Orbital Calculations. Gaussian 98 has been replaced
by Gaussian 03 and is only available on chmsgi.
Running Gaussian 98
chmsgi and any 64-bit SGI/IRIX machine that has chmsgi:/chem mounted
To run Gaussian 98 version A.11 you will need to add the following 2 lines to your .tcshrc file
setenv g98root /chem/g98A.11
source $g98root/g98/bsd/g98.login
Note: Make sure that you remove any commands for older versions of Gaussian from your .tcshrc file
Note: A.6 and A.11 version checkpoint files are not compatible because A.6 uses 32bit while A.11 and later versions use 64bit.
All jobs that last longer than 20 minutes must be submitted to the queueing system (PBS).
Trouble-Shooting
error:
g98: Command not found.
The alias that you created in your .tcshrc is either incorrect or has not been activated yet. Check the line in your .tcshrc
file and make sure it matches the commands given above. To activate the modified .tcshrc you may log out and log back in or simply type:
The source command will activate any changes made to your .tcshrc file.
error:
The G98 job only runs for a couple of seconds and the output file (log file) only has two lines of text.
The previous error will occur if you have a checkpoint file form a previous version of G98 that is not compatible with the version that you are running. Try moving the existing checkpoint file
to a new name and remove any read commands from your input file (ie. guess=read geom=check etc.) and try running again.
