Example: NMR with B3LYP: PF3
****************************

"Download NMR_B3LYP.run"

   #!/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.


   AMS_JOBNAME=NR $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     title PF3-NMR-B3LYP
     basis
       core None
       type DZP
     end
     noprint sfo
     numericalquality Good
     save TAPE10
     xc
       hybrid B3LYP
     end
     Relativity
       Level None
     End
   EndEngine
   eor

   $AMSBIN/nmr <<eor
   adffile NR.results/adf.rkf
   tape10file NR.results/TAPE10
   NMR
     U1K  BEST
     Out  TENS
     Nuc  1  2
     SCF 1.0e-4
   End
   eor

   rm logfile

   AMS_JOBNAME=SR $AMSBIN/ams <<eor
   System
     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
   end

   Task SinglePoint

   Engine ADF
     title PF3-NMR-B3LYP ZORA SCALAR
     basis
       core None
       type DZP
     end
     noprint sfo
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     save TAPE10
     xc
       hybrid B3LYP
     end
   EndEngine
   eor

   $AMSBIN/nmr <<eor
   adffile SR.results/adf.rkf
   tape10file SR.results/TAPE10
   NMR
     U1K  BEST
     Out  TENS
     Nuc  1  2
     SCF 1.0e-4
   End
   eor

   rm logfile

   AMS_JOBNAME=SO $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
   end

   Task SinglePoint

   Engine ADF
     title PF3-NMR-B3LYP ZORA SPINORBIT
     basis
       core None
       type DZP
     end
     noprint sfo
     numericalquality Good
     relativity
       level spin-orbit
       formalism ZORA
     end
     rihartreefock
       fitsetquality Normal
     end
     save TAPE10
     symmetry nosym
     xc
       hybrid B3LYP
     end
   EndEngine
   eor

   $AMSBIN/nmr <<eor
   adffile SO.results/adf.rkf
   tape10file SO.results/TAPE10
   NMR
     USE  SO1C
     U1K  BEST
     Out  TENS
     Nuc  1  2
     SCF 1.0e-4
   End
   eor
   rm logfile TAPE15

   $AMSBIN/nmr <<eor
   adffile SO.results/adf.rkf
   tape10file SO.results/TAPE10
   NMR
     U1K  BEST
     Out  TENS
     Nuc  1  2
     SCF 1.0e-4
   End
   eor
   rm logfile TAPE15
