Example: NMR Spin-spin coupling constants, finite nucleus: PbH4¶

Download PbH4_finitenuc.run

#!/bin/sh


# Example for a finite nucleus calculation and the calculation of NMR spin-spin
# coupling constants.

# One of the quality-determining factors for the calculation of NMR coupling
# constants is the chosen basis set, especially one needs enough tight s
# functions. If one has a large enough basis set in the core region one can see
# an effect of using a finite size of the nucleus instead of a point nucleus,
# especially for heavy nuclei. Such large basis sets can be found for some
# elements in $AMSRESOURCES/ADF/ZORA/jcpl, which are basis sets especially designed
# for NMR spin-spin coupling calculations. In this example first a basis set for
# Pb is made which has many tight s functions. The file can be found in the 
# example directory



# The large basis set for Pb is used in ADF calculations on PbH4 and the
# calculation of the NMR spin-spin coupling constants.


AMS_JOBNAME=PbH4 $AMSBIN/ams <<eor
System
  atoms
     Pb      0.000000      0.000000      0.000000
     H     -1.023703      1.023703      1.023703
     H      1.023703     -1.023703      1.023703
     H     -1.023703     -1.023703     -1.023703
     H      1.023703      1.023703     -1.023703
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality verygood
  end
  basis
    Core None
    Type DZP
    PerAtomType Symbol=Pb File=$AMSHOME/examples/adf/PbH4_finitenuc/Pb
    CreateOutput Yes
  end
  nuclearmodel Gaussian
  print Nuclei
  relativity
    level scalar
    formalism ZORA
  end
  save TAPE10
  scf
    converge 1.0e-8 1.0e-6
    iterations 100
  end
  usespcode
  xc
    gga PBE
  end
EndEngine
eor

## end scalar run, now do the coupling constant

$AMSBIN/cpl <<eor
adffile PbH4.results/adf.rkf
tape10file PbH4.results/TAPE10
gga
Print Nuclei
nmrcoupling
 scf converge=1e-5 iterations=25
 nuclei 1 2
end
eor