#! /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 (i.e. Core None)
$AMSBIN/ams <<eor
System
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
end
Task SinglePoint
Engine ADF
basis
type TZ2P
core None
end
save TAPE10
xc
model saop
end
EndEngine
eor
$AMSBIN/nmr <<eor
adffile ams.results/adf.rkf
tape10file ams.results/TAPE10
NMR
Out TENS
Nuc 1 2
End
eor