Example: Applying a Magnetic Field¶

#!/bin/sh

export AMS_JOBNAME=run1

$AMSBIN/ams <<EOF
Task SinglePoint

System
   GeometryFile $AMSHOME/atomicdata/Molecules/TestMols/Methane.xyz
End

Engine Band

   BField
    Unit A.U.
    BZ 0.001
    Method NR_LDOTB
   end

   Basis
     Type QZ4P
     Core None
   End

EndEngine

EOF

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


export AMS_JOBNAME=run2

$AMSBIN/ams <<EOF
Task SinglePoint

System
   GeometryFile $AMSHOME/atomicdata/Molecules/TestMols/Methane.xyz
End

Engine Band

   BField
    Unit A.U.
    BZ 0.001
    Method NR_LDOTB
    Dipole true
    DipoleAtom 1
   end

   Basis
     Type QZ4P
     Core None
   End

EndEngine

EOF

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