Example: ORD, lifetime effects (key AORESPONSE): DMO¶

#!/bin/sh 


# If the subkey OPTICALROTATION is included in the key AORESPONSE, the
# (frequency dependent) optical rotation is calculated. In this example lifetime
# effects are included. This test example consists of two ORD calculations: one
# with and one without the velocity gauge.

# 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


AMS_JOBNAME=opticalrotation $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.
     You may also want to increase the NumericalQuality to "Good".
     purpose of this job is to provide a test case for the ORD implementation
  end
  allpoints
  aoresponse
    alda
    frequencies 2.103923139 [eV]
    lifetime 0.007
    opticalrotation
    scf iter 20
  end
  basis
    core Small
    type DZP
  end
  numericalquality Normal
  xc
    gga becke perdew
  end
  Relativity
    Level None
  End
EndEngine

eor


# In the second example the subkey OPTICALROTATION of the key AORESPONSE is
# changed into VELOCITYORD:


AMS_JOBNAME=velocityord $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 with velocity gauge
  comment
     results will be physically  meaningless due to small basis set.
     You may also want to increase the NumericalQuality to "Good".
     purpose of this job is to provide a test case for the ORD implementation
  end
  allpoints
  aoresponse
    alda
    frequencies 2.103923139 [eV]
    lifetime 0.007
    scf iter 20
    velocityord
  end
  basis
    core Small
    type DZP
  end
  numericalquality Normal
  xc
    gga becke perdew
  end
  Relativity
    Level None
  End
EndEngine

eor