How do I setup my Gaussian input deck and submit it on Harold ?

 >module load gaussian
 >gsubmit

and follow the on-screen prompts

*OR*

type:

module load gaussian
gsubmit -f YOUR_GAUSSIAN.COM -c 32 -p 8 -q standard -t 48:00 -n

to run a 32 cpu, 8 cpus/node (1.6 GB/cpu) run in the standard queue for 48 hours.


Note that you do not need to modify your Gaussian .com file as gsubmit will do this
for you automatically.
Typing "gsubmit -h" will output an extensive help list and more examples!


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 Please keep in mind some theories in Gaussian have special switches that allow for vast speed improvements without a loss of accuracy:

B3LYP
------------------

If your molecule has more than 65 atoms, the Fast Multipole Method (FMM) utilized in Gaussian03 is NOT parallelized under LINDA on JVN. You have to manually turn this off via the INT=FMMNAtoms=254 switch on the Gaussian command line,
Example:

 #P B3LYP/6-31++G(d,p) INT=FMMNAtoms=254 SCF=(MAXCYCLE=1999) FOPT=(CALCFC,MAXCYC=1200) FREQ Test


BLYP
------------------

Starting with Gaussian03, providing the AUTO feature with BLYP will  speed calculations more than an order of magnitude without affecting accuracy.
This speedup is even more dramatic for PBC (solid state chemistry) runs.

 Example:

 #P BLYP/6-311++G(2d,2p)/AUTO FOPT FREQ SCF=DIRECT Test


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