#!/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"