#!/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 5-00:00
#SBATCH -c 8 
#SBATCH --mem=32000
module load adf
adf -n $SLURM_TASKS_PER_NODE < testsys.adf
#!/bin/sh

$ADFBIN/adf <<eor

ATOMS
Hg      9.100928    2.156248   10.303587
Hg     11.176508    1.574361   13.715098
Hg     14.517993    2.551168   11.962722
Cl     14.036020    1.118465   13.901434
Cl     12.001762    2.262754   10.906282
Cl      9.556910    0.887011    8.410615
Cl     11.196945    3.609824   14.804818
Cl     14.574965    4.777084   12.988375
Cl     15.538473    2.027670    9.835622
Cl     10.621978   -0.511679   12.846460
Cl      8.430659    2.937941   12.365594
O       9.387623    4.172583    8.938542
H       9.051521    5.042492    9.068904
H       9.336462    3.926909    8.174610
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 2 3 
u1k best
out iso tens
  End
eor
end input

