#!/bin/sh
# The NMR program enables the calculation of so-called nucleus-independent
# chemical shifts (NICS). More details are available in the Properties Programs
# User's Guide.
# In the ADF run, the ElectrostaticEmbedding key is used to define points charges with zero
# charge. The GHOSTS key in the nmr program then basically copies this block.
# For the interpretation of the results we refer to the literature.
AMS_JOBNAME=NICS $AMSBIN/ams <<eor
System
atoms
P 1.000000 0.000000 0.000000
F 1.813256 1.425667 0.000000
F 1.813256 -0.712834 1.234664
F 1.813256 -0.712834 -1.234664
end
ElectrostaticEmbedding
MultipolePotential
Coordinates
3.0 4.0 5.0 0.0
1.0 2.0 3.0 0.0
end
end
end
end
Task SinglePoint
Engine ADF
title PF3 - scf
basis
core Large
type TZP
CreateOutput Yes
end
numericalquality Good
save TAPE10
symmetry NOSYM
xc
gga revPBE
end
Relativity
Level None
End
EndEngine
eor
$AMSBIN/nmr <<eor
adffile NICS.results/adf.rkf
tape10file NICS.results/TAPE10
NMR
Out Iso Tens
GHOSTS
3.0 4.0 5.0
1.0 2.0 3.0
SUBEND
END
eor