I. GAUSSIAN

1. Create in your home directory a subdirectory called 'scr', which is used for the scratch files written by GAUSSIAN (and GAMESS) during execution. These are automatically deleted upon termination of the run. However, if the calculation does not complete successfully, the files are not deleted. Check the directory from time to time and delete any leftovers.

2. Use vi to edit your .bashrc file to contain the following lines:

   # These lines set the g98 environment variables

   export GAUSS_SCRDIR ="/home/your-login-name/scr"

   g98root="/usr/local/lib/gaussian98"

   export g98root

   alias formchk="/usr/local/lib/gaussian98/formchk"

   You will need to log out and log back in again for these changes to take effect, or source your .bashrc file.

3. Create your input file as discussed above. Be sure to name it with the extension .com.

4. At a shell prompt, enter the line:

   g98 < filename.com >& filename.out &

   The g98 command starts the GAUSSIAN executable; < filename.com directs it to your input file; >& pipes the output to filename.out; and the final & causes the process to run in the background.

   You should see a short message stating that a GAUSSIAN run is underway, with the date and time. Then control of the shell will be returned to you. At this time, you can proceed to other work, or log out. Your calculation will continue to run.

   The three newer machines, Mulliken, Dewar, and Kollman have Gaussian '03 installed. Check in /usr/local to see what the Gaussian directory is called; it is G03 on some machines and g03 on others. Alter the paath below accordingly. If you are using one of those machines, what you place in your .bashrc will be slightly different:

   # GAUSSIAN
   

   export GAUSS_EXEDIR=/usr/local/g03
   

   export g03root=/usr/local
   

   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/g03

   export PATH=/usr/local/g03:$PATH

   export GAUSS_SCRDIR=/tmp

   Then source your .bashrc file as above.

   To run the program type:

   g03 < filename.com >& filename.out &

1. Create in your home directory (if it does not already exist) a subdirectory called 'scr', which is used for the scratch files written by GAMESS (and GAUSSIAN) during execution. These are automatically deleted upon termination of the run.

2. Use vi to edit your .bashrc file so that it includes the line:

   alias gms="/usr/local/gamess/gms"

   Again, you will need either to log out and log back in again, or source your .bashrc for these changes to take effect.

3. Create your input file as described above.

4. At a shell prompt, enter the line:

   gms filename

   In this command, the 'gms' starts the GAMESS executable; 'filename' is the name of your input file. The gms script automatically directs the output to a file called filename.log, and runs the program in the background. Again, you can proceed to other work or log out.