Example: NBO analysis: NMR spin-spin coupling¶

#!/bin/sh


# Example shows an NBO analysis of an NMR spin-spin coupling constants
# calculation for CH3 OH.

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



AMS_JOBNAME=scalar $AMSBIN/ams <<eor
System
  atoms
     O       0.151078120000      -0.158942890000      -0.184382010000
     H       0.762854510000       0.480823600000       0.187867830000
     C       0.654254930000      -1.481762230000       0.026343630000
     H       1.616760580000      -1.581906770000      -0.455670800000
     H      -0.035909520000      -2.200223490000      -0.393433960000
     H       0.761359880000      -1.661537720000       1.087000640000
  end
end

Task SinglePoint

Engine ADF
  aomat2file
  beckegrid
    quality good
  end
  fullfock
  basis
    core None
    type DZP
  end
  relativity
    level scalar
    formalism ZORA
  end
  save TAPE15
  symmetry nosym
  xc
    lda SCF VWN
  end
EndEngine
eor

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


rm -f adfnbo.kf

$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

# run adfnbo in READ mode: prepare locorb on TAPE21

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

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

##### end gennbo

## end scalar and gennbo run, now do the coupling constant

$AMSBIN/cpl <<eor
  adffile scalar.results/adf.rkf
  nmrcoupling
    xalpha
    dso
    pso
    sd
    scf converge=1e-5 iterations=10
    contributions 1e19 nbo
    nuclei 3  5 6
  end
eor

# redo the coupling constant without the SD term

rm -f TAPE10 TAPE15 TAPE13

$AMSBIN/cpl <<eor
  adffile scalar.results/adf.rkf
  nmrcoupling
    xalpha
    dso
    pso
    scf converge=1e-5 iterations=10
    contributions 1e19 nbo
    nuclei 3  5 6
  end
eor


### scalar CPL done, redo computation with spin-orbit coupling
for f in TAPE*; do rm -f $f ; done

AMS_JOBNAME=spinorbit $AMSBIN/ams <<eor
System
  atoms
     O       0.151078120000      -0.158942890000      -0.184382010000
     H       0.762854510000       0.480823600000       0.187867830000
     C       0.654254930000      -1.481762230000       0.026343630000
     H       1.616760580000      -1.581906770000      -0.455670800000
     H      -0.035909520000      -2.200223490000      -0.393433960000
     H       0.761359880000      -1.661537720000       1.087000640000
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  basis
    core None
    type DZP
  end
  noprint sfo
  relativity
    level spin-orbit
    formalism ZORA
  end
  symmetry nosym
  xc
    lda SCF VWN
  end
EndEngine
eor


## end spinorbit run, now do the coupling constant

$AMSBIN/cpl <<eor
  adffile spinorbit.results/adf.rkf
  nmrcoupling
    xalpha
    dso
    pso
    sd
    scf converge=1e-5 iterations=10
    contributions 1e19 nbo
    nuclei 3  5 6
  end
eor