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