Example: Partial ZORA analysis: NMR chemical shift
**************************************************

"Download HI_PZora_NMR.run"

   #! /bin/sh

   # Example shows the use of the PartialZORA keyword
   # in ADF, which lets us selectively turn off the Spin-orbit
   # interaction on certain atomic fragments. The NMR code has
   # been adapted accordingly. 
   # Requires ZORA with spin-orbit coupling

   # Job 1: Standard PartialZORA mode with all fragments listed.
   # This disables all SO effects and results are equivalent to
   # a scalar ZORA run with otherwise idential settings
    
   AMS_JOBNAME=SR $AMSBIN/ams <<eor
   System
     atoms
        H 0. 0. 0.
        I 0. 0. 1.60916
     end
   end
   Task SinglePoint
   engine ADF
     PartialZORA atom 1 2
     Basis
       core None
       type DZP
     end
     Relativity
       level spin-orbit
       formalism ZORA
     end
     Save TAPE10
     Symmetry NOSYM
     Usespcode
     xc
       gga PBE
     end
   endengine
   eor

   $AMSBIN/nmr  <<  eor
   adffile SR.results/adf.rkf
   tape10file SR.results/TAPE10
   ALLINONE
   NMR
     USE FXC
     U1K BEST
     OUT TENS
    nuc 1
   END
   eor

   rm -f TAPE* logfile

   # Job 2: Standard PartialZORA mode with Iodine (frag. 2) SO disabled.
   # For the NMR, this recovers the scalar relativistic proton shielding
    
   AMS_JOBNAME=FRAG2 $AMSBIN/ams <<eor
   System
     atoms
        H 0. 0. 0.
        I 0. 0. 1.60916
     end
   end
   Task SinglePoint
   engine ADF
     PartialZORA atom 2
     Basis
       core None
       type DZP
     end
     Relativity
       level spin-orbit
       formalism ZORA
     end
     Save TAPE10
     Symmetry NOSYM
     Usespcode
     xc
       gga PBE
     end
   endengine
   eor

   $AMSBIN/nmr  <<  eor
   adffile FRAG2.results/adf.rkf
   tape10file FRAG2.results/TAPE10
   ALLINONE
   NMR
     USE FXC
     U1K BEST
     OUT TENS
    nuc 1
   END
   eor

   rm -f TAPE* logfile
