#! /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