#!/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