Example: Circular Dichroism (CD) spectrum: DMO
**********************************************

"Download DMO_CD.run"

   #!/bin/sh 


   # If the subkey CDSPECTRUM is included in the key EXCITATIONS, the rotatory
   # strength is calculated for the calculated excitations, in order to calculate
   # the CD (Circular Dichroism) spectrum. Only useful for chiral molecules.

   # With the VELOCITY keyword also the dipole-velocity representation of the
   # rotatory strength 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 CD 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 excitations + CD
     comment
        results will be physically  meaningless due to small basis set.
        purpose of this job is to provide a test case for the CD implementation
     end
     beckegrid
       quality good
     end
     excitations
       cdspectrum
       lowest 10
       onlysing
       velocity
     end
     linearscaling 100
     end
     basis
       core Small
       type DZP
     end
     scf
       converge 1e-7
     end
     xc
       gga becke perdew
     end
   EndEngine
   eor
