#!/bin/sh

# This example shows how to do hybrid calculation of NMR chemical shifts.

# One needs of course a hybrid functional in the XC block key in ADF. One should
# also use SAVE TAPE10, such that it is an input file in the nmr module.

# In the input for the nmr module one can add the key ZSOAO2007 to approximate
# the effect of spin on the nucleus in the spin-orbit coupled calculations.

# In the last example spin-orbit coupling is included. Symmetry should be NOSYM.


$ADFBIN/adf <<eor
title PF3-NMR-B3LYP

basis
 type DZP
 core None
end

Atoms
P       0.00000000       0.00000000       1.00000000
F      -0.71283358       1.23466398       1.81325568
F      -0.71283358      -1.23466398       1.81325568
F       1.42566716       0.00000000       1.81325568
End

noprint sfo

xc
 hybrid B3LYP
end

RIHartreeFock 
  FitSetQuality Normal
End

NumericalQuality Good

save TAPE10

eor
rm logfile


$ADFBIN/nmr <<eor
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor


mv TAPE21 PF3_1.t21
rm TAPE15 TAPE10
rm logfile


$ADFBIN/adf <<eor
title PF3-NMR-B3LYP ZORA SCALAR

basis
 type DZP
 core None
end

Atoms
P       0.00000000       0.00000000       1.00000000
F      -0.71283358       1.23466398       1.81325568
F      -0.71283358      -1.23466398       1.81325568
F       1.42566716       0.00000000       1.81325568
End

noprint sfo

xc
 hybrid B3LYP
end

RIHartreeFock 
  FitSetQuality Normal
End

RELATIVISTIC SCALAR ZORA

NumericalQuality Good

save TAPE10

eor
rm logfile


$ADFBIN/nmr <<eor
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor

mv TAPE21 PF3_2.t21
rm TAPE15 TAPE10
rm logfile


$ADFBIN/adf <<eor
title PF3-NMR-B3LYP ZORA SPINORBIT

basis
 type DZP
 core None
end

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

symmetry nosym

noprint sfo

xc
 hybrid B3LYP
end

RIHartreeFock 
  FitSetQuality Normal
End

RELATIVISTIC SPINORBIT ZORA

NumericalQuality Good

save TAPE10

eor
rm logfile

cp TAPE21 t21
cp TAPE10 t10

$ADFBIN/nmr <<eor
NMR
  USE  SO1C
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor
rm TAPE10 TAPE21 TAPE15 logfile

cp t21 TAPE21
cp t10 TAPE10

$ADFBIN/nmr <<eor
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor