#!/bin/csh
#PBS -l mem=128mb
#PBS -q long
setenv g03root /usr/local
setenv GAUSS_SCRDIR /scratch
setenv GAUSS_EXEDIR /usr/local/g03b3
setenv GAUSS_ARCHDIR /usr/local/g03b3
setenv LD_LIBRARY_PATH "${GAUSS_EXEDIR}:/usr/lib"
cat >$GAUSS_SCRDIR/$PBS_JOBNAME << EOF
%chk=/scratch/test1.chk
%mem=6000000
#P HF/6-31G(d) scf=tight

test1 HF/6-31G(d) sp formaldehyde

0 1
C1
O2  1  r2
H3  1  r3  2  a3
H4  1  r4  2  a4  3  d4

r2=1.20
r3=1.0
r4=1.0
a3=120.
a4=120.
d4=180.


EOF
touch $PBS_O_WORKDIR/$PBS_JOBNAME.$HOST
/usr/local/g03b3/g03 < $GAUSS_SCRDIR/$PBS_JOBNAME > $GAUSS_SCRDIR/$PBS_JOBNAME.log
mv $GAUSS_SCRDIR/$PBS_JOBNAME.log $PBS_O_WORKDIR/$PBS_JOBNAME.log
mv $GAUSS_SCRDIR/$PBS_JOBNAME.chk $PBS_O_WORKDIR/$PBS_JOBNAME.chk
rm -f $GAUSS_SCRDIR/$PBS_JOBNAME
exit

last changes: 16.10.2004, HZ
questions & comments to: zipse@cup.uni-muenchen.de