Example: Water Dimer SOS-AO-PARI-MP2¶

#! /bin/sh

# calculation on water, SOS-MP2
# AO-based algorithm, 8 imaginary time points

$AMSBIN/ams <<eor
System
  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
End

Task SinglePoint

Engine ADF
  Basis
    core None
    type TZ2P
  End
  
  XC
    empiricalscaling SOS
    MP2
  End
  
  MBPT
    formalism LT
    nTime 8
  End
EndEngine

eor