Example: Applying a Magnetic Field

Download BFieldLdotB.run

#!/bin/sh

STRUCTDIR=$ADFHOME/atomicdata/Molecules/TestMols

class=Molecules
#STRUCTDIR=$HOME/projects/Structures/$class
system=Methane

bas=QZ4P
core=None

component=bz

bz=0.001

export AMS_JOBNAME=run1

$ADFBIN/ams <<EOF
Task SinglePoint

System
   GeometryFile $STRUCTDIR/$system.xyz
End

Engine band
   print timing

   BField
    Unit A.U.
    $component $bz
    Method NR_LDOTB
   end


   Basis
     Type $bas
     Core $core
   End

EndEngine

EOF

echo "Begin of shielding row for all atoms, unit-=ppm"
$ADFBIN/adfreport $AMS_JOBNAME'.results/band.rkf' -k 'Magnetic properties%ShieldingRowAtNuclei(ppm)#12.5f##3'
echo "End of shielding row"


export AMS_JOBNAME=run2

$ADFBIN/ams <<EOF
Task SinglePoint

System
   GeometryFile $STRUCTDIR/$system.xyz
End

Engine band
   print timing


   BField
    Unit A.U.
    $component $bz
    Method NR_LDOTB
    Dipole true
    DipoleAtom 1
   end


   Basis
     Type $bas
     Core $core
   End

EndEngine

EOF

echo "Begin of shielding row for all atoms, unit-=ppm"
$ADFBIN/adfreport $AMS_JOBNAME'.results/band.rkf' -k 'Magnetic properties%ShieldingRowAtNuclei(ppm)#12.5f##3'
echo "End of shielding row"