Example: Water Dimer SOS-AO-PARI-MP2

Download WaterDimer_SOS-MP2_AO.run

#! /bin/sh

# unrestricted calculation on water, SOS-MP2
# AO-based algorithm, 8 laplace points

"$ADFBIN/adf" <<eor
Atoms
  O   -0.702196054  -0.056060256   0.009942262
  H   -1.022193224   0.846775782  -0.011488714
  H    0.257521062   0.042121496   0.005218999
  O    2.220871067   0.026716792   0.000620476
  H    2.597492682  -0.411663274   0.766744858
  H    2.593135384  -0.449496183  -0.744782026
End

Basis
  Type TZ2P
  Core NONE
  CreateOutput None
End

NumericalQuality Normal

XC
   MP2
   EmpiricalScaling SOS 
END

MP2
   Formalism LT
   nLaplace 8 
END

NoPrint LOGFILE

save TAPE21

eor