#! /bin/sh


# Example shows an NBO analysis of an EFG calculation for AlCl3 .

# In the ADF input one then needs to include the QTENS (EFG calculation) and
# include the subkey EFG of the key AORESPONSE. The BeckeGrid quality is good,
# which may be needed to accurately calculate core properties. Other keywords
# are necessary because of the NBO analysis afterwards. Note that ADF, ADFNBO,
# and GENNBO have to run several times.

# Note added: recommended is not to include the key 'TESTJOB' in the adfnbo input
# for larger calculations. The key TESTJOB will include the NRT key in FILE47.
# The calculation of NRT (natural resonance theory) can be very expensive
# for larger systems (or may fail to converge)

AMS_JOBNAME=first $AMSBIN/ams <<eor
System
  atoms
     Al      0.000000      0.000000     -0.237368
     Cl      1.808813      0.000000      0.807083
     Cl      0.000000      0.000000     -2.326083
     Cl     -1.808813      0.000000      0.807083
  end
end

Task SinglePoint

Engine ADF
  aomat2file
  aoresponse
    efg atom=1 nbo=true
  end
  beckegrid
    quality good
  end
  fullfock
  basis
    core none
    type TZP
  end
  qtens
  save TAPE15
  symmetry NOSYM
  xc
    gga revPBE
    lda vwn
  end
  Relativity 
    Level None
  End
EndEngine
eor

# end ADF, run gennbo
# ===================


$AMSBIN/adfnbo <<eor
 adffile first.results/adf.rkf
 TAPE15file first.results/TAPE15
 write
 spherical
 fock
 TESTJOB
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

$AMSBIN/gennbo6 FILE47

$AMSBIN/adfnbo <<eor
 adffile first.results/adf.rkf
 TAPE15file first.results/TAPE15
 copy
 spherical
 fock
 TESTJOB
eor

$AMSBIN/adfnbo <<eor
 adffile first.results/adf.rkf
 TAPE15file first.results/TAPE15
 read
 spherical
 fock
 TESTJOB
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48

# end gennbo, rerun ADF with NBO property analysis
# ================================================

AMS_JOBNAME=second  $AMSBIN/ams <<eor
System
  atoms
     Al      0.000000      0.000000     -0.237368
     Cl      1.808813      0.000000      0.807083
     Cl      0.000000      0.000000     -2.326083
     Cl     -1.808813      0.000000      0.807083
  end
end

Task SinglePoint

Engine ADF
  aoresponse
    efg
      atom 1
      nbo true
    end
  end
  beckegrid
    quality good
  end
  basis
    core none
    type TZP
  end
  qtens
  symmetry NOSYM
  xc
    gga revPBE
    lda vwn
  end
  Relativity 
    Level None
  End
EndEngine
eor