Example: Optical Rotation Dispersion (ORD): DMO
***********************************************

"Download DMO_ORD.run"

   #!/bin/sh 


   # If the subkey OPTICALROTATION is included in the key RESPONSE, the (frequency
   # dependent) optical rotation is calculated.

   # Note: results will be physically meaningless due to small basis set. purpose
   # of this job is to provide a test case for the ORD implementation

   # Do not use less strict convergence criteria than default, better to use
   # tighter criteria. The approximations in the evaluation of the integrals one
   # makes with the linear scaling techniques are effectively switched off by
   # setting LINEARSCALING 100 (recommended to use this).


   $AMSBIN/ams <<eor
   System
     atoms
       O  0.0                 0.0                   1.141417145729065
       C -0.5970248579978943 -0.4282023310661316   -0.09432400763034821
       C  0.5970248579978943  0.4282023310661316   -0.09432400763034821
       H -0.4430356621742249 -1.487679243087769    -0.302562028169632
       H  0.4430356621742249  1.487679243087769    -0.302562028169632
       C -1.97874128818512    0.09404171258211136  -0.3866550326347351
       H -2.723244667053223  -0.4288762211799622    0.2206400185823441
       H -2.043423652648926   1.15996515750885     -0.1578925102949142
       H -2.236041307449341  -0.05517048016190529  -1.439977645874023
       C  1.97874128818512   -0.09404171258211136  -0.3866550326347351
       H  2.236041307449341   0.05517048016190529  -1.439977645874023
       H  2.723244667053223   0.4288762211799622    0.2206400185823441
       H  2.043423652648926  -1.15996515750885     -0.1578925102949142  
     end
   end

   Task SinglePoint

   Engine ADF
     title dimethyloxirane, ORD
     comment
        results will be physically meaningless due to small basis set.
        purpose of this job is to provide a test case for the ORD implementation
     end
     beckegrid
       quality good
     end
     linearscaling 100
     end
     basis
       core Small
       type DZP
     end
     response
       allcomponents
       opticalrotation
     end
     xc
       gga becke perdew
     end
     Relativity
       Level None
     End
   EndEngine

   eor
