#! /bin/sh
# Computation of the NMR chemical shifts for CH4, with the model potential
# SAOP.
# Important: use SAVE TAPE10. This is necessary for SAOP, since the nmr program
# does not know about SAOP or other model potentials. On TAPE10 the SCF
# potential is written, which is read in by the nmr program.
# Note: For SAOP one needs an all-electron basis set
$ADFBIN/adf <<eor
xc
model saop
end
Atoms
C 0 0 0
H 0.6264250420707439 0.6264250420707439 0.6264250420707439
H 0.6264250420707439 -0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 -0.6264250420707439 0.6264250420707439
End
Basis
Type TZ2P
Core None
End
save TAPE10
eor
$ADFBIN/nmr <<eor
NMR
Out TENS
Nuc 1 2
End
eor
mv TAPE21 CH4.t21
rm TAPE10 logfile