Running GAUSSIAN at ABCC

To run GAUSSIAN98 you will need to apply for an account at ABCC or use the departmental account there (ask Mario Amzel about this). The following commands will setup Gaussian (using C-shell):

        setenv g98root /usr/local/fbscapp/g98_A11.3
        source \$g98root/g98/bsd/g98.login
        setenv GAUSS_SCRDIR /usr/tmp/\$user

You can the run the program using the command :

        g98 < inputfile > logfile

Assuming you start from a PDB file, you can convert it to an input file in GAUSSIAN Cartesian format. This is done using the newzmat tool located in the g98 directory at NCI (/usr/local/fbscapp/g98_A11.3/g98):

        newzmat -ipdb xxx.pdb  -ocart xxx.com

Alternatively, omitting the ``-ocart'' will generate an input file in a Z-matrix format, which is less intuitive.