#!/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"