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

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