Example: open shell NMR (pNMR) shielding: O2
********************************************

"Download O2_pNMR.run"

   #!/bin/sh

   # Example calculation open shell NMR (pNMR) chemical shielding. 

   # This can only be done at the scalar relativistic ZORA level,
   # symmetry NOSYM, all electron basis sets,
   # and one needs to include the key ALLINONE in the input for NMR

   # Needed are the ESR g-tensor, the ESR hyperfine interaction on the nuclei,
   # and the orbital dependent part of the NMR chemical shielding.
   # The calculation of the orbital dependent part of the NMR chemical shielding
   # should be done at the end.
   # The ESR g-tensor and ESR A-tensor will be written to adf.rkf, and the nmr
   # program will use those to calculate a temperature dependent contribution
   # to the NMR chemical shielding.
   # Effects due to zero-field splitting are neglected (possibly important for S>1/2).

   # The temperature dependent part can be huge and is highly dependent on the
   # calculated A-tensor (hyperfine interaction), which is highly dependent
   # on the used basis set and used XC-functional, especially if the spin-polarization effects
   # on the nuclei are important, like this is the case in this example for O2.
   # For an accurate evaluation of the spin-polarization density at the nucleus it is
   # important to use an all-electron basis set for the nuclei that one is interested in,
   # avoiding the frozen core approximation.
   # The basis sets in the directories ZORA/TZ2P-J, ZORA/QZ4P-J are
   # recommended for accurate hyperfine calculations.
   # For heavy elements the incorporation of a Gaussian finite nucleus model can be important.
   # However, one should have really large basis sets with tight basis functions to observe this
   # effect in calculations.
   # The basis sets in the directories ZORA/TZ2P-J, ZORA/QZ4P-J are suitable for finite nucleus calculations.

   # Remark: do not use restricted open shell Kohn-Sham (ROKS), since that would (incorrectly) give 
   # (almost) zero hyperfine interaction.

   AMS_JOBNAME=SR "$AMSBIN/ams" << eor
   Task SinglePoint
   System
       Atoms
           O  0.000 0.000 -0.604
           O  0.000 0.000  0.604
       End
   End

   Engine ADF
       Basis
           Type TZ2P-J
           Core None
       End
       Occupations IntegerAufbau
       Unrestricted Yes
       SpinPolarization 2
       NumericalQuality Good
       Symmetry NOSYM
       XC
           GGA PBE
       End
       SAVE TAPE10
   EndEngine
   eor

   # Calculation of the ESR A-tensors, which are written to adf.rkf

   "$AMSBIN/cpl" << eor
   adffile SR.results/adf.rkf
   tape10file SR.results/TAPE10
   hyperfine
     atoms 1 2 
   END
   eor
   rm logfile TAPE15

   # Calculation of the ESR g-tensor, which is written to adf.rkf

   "$AMSBIN/nmr" << eor
   adffile SR.results/adf.rkf
   tape10file SR.results/TAPE10
   NMR
     gfactors
     out iso tens
     u1k best
     calc all
   END
   eor
   rm logfile TAPE15

   # Calculation of the orbital dependent part of the NMR chemical shielding
   # The ESR g-tensor and ESR A-tensors will be read from adf.rkf, and the nmr
   # program will use those to calculate a temperature dependent contribution
   # to the pNMR chemical shielding.
   # ALLINONE is required.

   "$AMSBIN/nmr" << eor
   adffile SR.results/adf.rkf
   tape10file SR.results/TAPE10
   ALLINONE
   NMR
       out iso tens
       atoms 1 2 
       u1k best
       calc all
   End
   eor
   rm logfile TAPE15
