Example: NMR Chemical Shifts, SAOP potential: CH4¶

Download CH4_SAOP.run

#! /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