#!/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 <