Example: NBO analysis: NMR chemical shift

Download CH4_nmrnbo.run

#! /bin/sh


# Example shows an NBO analysis of an NMR shielding calculation for CH4.

# Some keywords are necessary because of the NBO analysis afterwards. A 'Good'
# integration grid is used. First the scalar relativistic calculation is
# performed and the scalar relativistic localized orbitals are made. Next the
# spin-orbit coupled ADF calculation is done, and a calculation of NMR shielding
# constants is performed with an analysis in scalar relativistic localized
# orbitals.


AMS_JOBNAME=Scalar $AMSBIN/ams <<eor
System
  atoms
     C  0.0000  0.0000  0.0000
     H  0.6316  0.6316  0.6316
     H  0.6316 -0.6316 -0.6316
     H -0.6316  0.6316 -0.6316
     H -0.6316 -0.6316  0.6316
  end
end

Task SinglePoint

Engine ADF
  aomat2file
  beckegrid
    quality good
  end
  fullfock
  basis
    core None
    type DZP
  end
  save TAPE15
EndEngine
eor

###### end scalar, run gennbo ##########

$AMSBIN/adfnbo <<eor
  ADFfile Scalar.results/adf.rkf
  TAPE15file Scalar.results/TAPE15
  write
  spherical
  :: read
  fock
eor

rm -f adfnbo.37 adfnbo.39 adfnbo.49 adfnbo.48
$AMSBIN/gennbo6 FILE47

# run adfnbo in COPY mode

$AMSBIN/adfnbo <<eor
  ADFfile Scalar.results/adf.rkf
  TAPE15file Scalar.results/TAPE15
  spherical
  fock
  copy
eor

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

##### end gennbo

AMS_JOBNAME=NOSYM $AMSBIN/ams <<eor
System
  atoms
     C  0.0000  0.0000  0.0000
     H  0.6316  0.6316  0.6316
     H  0.6316 -0.6316 -0.6316
     H -0.6316  0.6316 -0.6316
     H -0.6316 -0.6316  0.6316
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type DZP
  end
  noprint sfo
  save TAPE10
  symmetry nosym
EndEngine
eor

$AMSBIN/nmr <<eor
  adffile NOSYM.results/adf.rkf
  tape10file NOSYM.results/TAPE10
  fakeso
  nmr
   atoms 2 1 
   u1k best 
   out iso tens
  end
  analysis
   print 0.01
   canonical
   nbo
   components
  end
eor

### scalar done, redo computation with spin-orbit coupling

AMS_JOBNAME=Spinorbit $AMSBIN/ams <<eor
System
  atoms
     C  0.0000  0.0000  0.0000
     H  0.6316  0.6316  0.6316
     H  0.6316 -0.6316 -0.6316
     H -0.6316  0.6316 -0.6316
     H -0.6316 -0.6316  0.6316
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type DZP
  end
  noprint sfo
  relativity
    level spin-orbit
  end
  save TAPE10
  symmetry nosym
EndEngine
eor


$AMSBIN/nmr <<eor
  adffile Spinorbit.results/adf.rkf
  tape10file Spinorbit.results/TAPE10
  nmr
   atoms 2 1 
   u1k best 
   out iso tens
  end
  analysis
   print 0.01
   canonical
   nbo
   components
  end
eor