Example: NMR Chemical Shifts, SAOP potential: CH4¶

#! /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