#!/bin/sh


# With the key CM5 charge model 5 (CM5) atomic charges are calculated. The CM5
# model is especially designed such that one can reasonably accurately predict
# dipole moments with only atomic CM5 charges. 


AMS_JOBNAME=Acetone $AMSBIN/ams <<eor
System
  atoms
     O       0.000000    0.000000    1.396962
     C       0.000000    0.000000    0.188800
     H       0.871902    1.314824   -1.265092
     C       0.000000   -1.275657   -0.611044
     H       0.000000    2.142271    0.042196
     H       0.000000   -2.142271    0.042196
     H       0.871902   -1.314824   -1.265092
     C       0.000000    1.275657   -0.611044
     H      -0.871902    1.314824   -1.265092
     H      -0.871902   -1.314824   -1.265092
  end
end

Task SinglePoint

Engine ADF
  title Acetone
  AtomicChargesTypeForAMS CM5
  basis
    type TZP
    core none
  end
  numericalquality good
  xc
    metagga M06-L
  end
EndEngine

eor


AMS_JOBNAME=Nitrobenzene $AMSBIN/ams <<eor
System
  atoms
     C       0.000000    0.000000   -2.503225
     C       0.000000    1.205864   -1.812565
     C       0.000000    1.214022   -0.427327
     C       0.000000    0.000000    0.239613
     C       0.000000   -1.214022   -0.427327
     C       0.000000   -1.205864   -1.812565
     H       0.000000   -2.131001    0.143627
     H       0.000000   -2.142362   -2.354096
     H       0.000000    2.142362   -2.354096
     H       0.000000    2.131001    0.143627
     H       0.000000    0.000000   -3.585546
     N       0.000000    0.000000    1.715151
     O       0.000000   -1.084613    2.278800
     O       0.000000    1.084613    2.278800
  end
end

Task SinglePoint

Engine ADF
  title Nitrobenzene
  AtomicChargesTypeForAMS cm5
  basis
    type TZP
    core none
  end
  numericalquality good
  xc
    metagga M06-L
  end
EndEngine

eor