#!/bin/sh

# name of gaussian input and output files (assumed to be in our home directory)
# EDIT THESE TWO LINES
INPUTFILE=input.inp
OUTPUTFILE=output

# create a working area in local scratch space
SCRATCHDIR=/scratch/$USER
mkdir -p $SCRATCHDIR

# go there
cd $SCRATCHDIR

# copy input file into place
cp $HOME/$INPUTFILE .

# invoke gaussian (either g98 or g03)
g03 <$INPUTFILE >$OUTPUTFILE

# print message
echo output is in /`hostname -s`$SCRATCHDIR