# 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 PointCharges 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.

$ADFBIN/adf <<eor Title PF3 - scf Basis Type TZP Core Large End Symmetry NOSYM Atoms Z-mat 1 Xx 0 0 0 2 P 1 0 0 1.0 3 F 2 1 0 1.641314 119.702107 4 F 2 1 3 1.641314 119.702107 120. 5 F 2 1 3 1.641314 119.702107 -120. End PointCharges 3.0 4.0 5.0 0.0 1.0 2.0 3.0 0.0 End NumericalQuality Good XC GGA revPBE End SAVE TAPE10 eor$ADFBIN/nmr <<eor
NMR
Out Iso Tens
GHOSTS
3.0 4.0 5.0
1.0 2.0 3.0
SUBEND
END
eor