Example: DRF: H2O and H2O

Download DIMQM_DRF_BE.run

#! /bin/sh


$AMSBIN/ams <<eor
System
  atoms
     O       2.698990442000       0.000000000000      -0.000314732000
     H       1.927785302000       0.000000000000      -0.591074192000
     H       3.470195581000       0.000000000000      -0.591074192000
  end
end

Task SinglePoint

Engine ADF
  dimpar
     GROUP mol2
     3
     O      -0.801009558000       0.000000000000      -0.000314732000 pol=5.7494 char=-0.7134114435520156
     H      -1.572214698000      -0.000000000000      -0.591074192000 pol=2.7927 char=0.3567057217727492
     H      -0.029804419000      -0.000000000000      -0.591074192000 pol=2.7927 char=0.3567057217727492
     SUBEND
  end
  dimqm
     drf
  end
  basis
    core Large
    type TZP
  end
  symmetry NOSYM
  Relativity 
    Level None
  End
EndEngine

eor