#!/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