#!/bin/bash
#SBATCH --job-name=name
#SBATCH --mail-type=ALL
#SBATCH --mail-user=username@uottawa.ca
#SBATCH -o output.out
#SBATCH -e error.err
#SBATCH -t 7-00:00
#SBATCH -c 8 
#SBATCH --mem=32000
module load adf
adf -n $SLURM_TASKS_PER_NODE < testsys.adf
#!/bin/sh

$ADFBIN/adf <<eor

ATOMS
Hg     -0.724445   13.736609    7.842055
Cl     -3.015731   14.347081    8.726785
Cl     -1.063998   11.534679    6.717761
Cl     -0.349434   15.386559    6.016429
Cl      1.156266   13.892321    9.334290
END
 
charge -2

BASIS
 Type ZORA/TZ2P
 Core None 
END

relativistic spinorbit zora 
 SAVE TAPE10

usespcode

XC
 hybrid PBE0
END

SYMMETRY nosym 

BeckeGrid
 Quality good
End

scf
   converge 1e-6
End
eor


$ADFBIN/nmr <<eor
nmr
atoms 1 
u1k best
out iso tens
  End
eor
end input

