# Example: NMR Nucleus-independent chemical shifts (NICS): PF3¶

Download NMR_NICS.run

#!/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