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

Download DMO_ORD_aoresponse.run

#!/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


$ADFBIN/adf <<eor
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

XC
  gga becke perdew
END

Basis
 Type DZP
 Core Small
 CreateOutput none
End

ATOMS 
O       0.000129    1.141417    0.000023
C      -0.597040   -0.094320    0.428262
C       0.596952   -0.094328   -0.428223
H      -0.442927   -0.302650    1.487698
H       0.442944   -0.302474   -1.487720
C      -1.978779   -0.386617   -0.093924
H      -2.723275    0.220579    0.429114
H      -2.043506   -0.157697   -1.159810
H      -2.236045   -1.439970    0.055144
C       1.978716   -0.386693    0.093893
H       2.236030   -1.439985   -0.055498
H       2.723156    0.220701   -0.429005
H       2.043497   -0.158088    1.159845
END

allpoints
aoresponse
 ALDA
 opticalrotation
 frequency 1 5893 angstrom
 scf iter 20
 lifetime 0.007
end
NumericalQuality Normal

eor

mv TAPE21 DMO_1.t21
rm -f logfile


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


$ADFBIN/adf <<eor
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

XC
  gga becke perdew
END

Basis
 Type DZP
 Core Small
 CreateOutput none
End

ATOMS
O       0.000129    1.141417    0.000023
C      -0.597040   -0.094320    0.428262
C       0.596952   -0.094328   -0.428223
H      -0.442927   -0.302650    1.487698
H       0.442944   -0.302474   -1.487720
C      -1.978779   -0.386617   -0.093924
H      -2.723275    0.220579    0.429114
H      -2.043506   -0.157697   -1.159810
H      -2.236045   -1.439970    0.055144
C       1.978716   -0.386693    0.093893
H       2.236030   -1.439985   -0.055498
H       2.723156    0.220701   -0.429005
H       2.043497   -0.158088    1.159845
END

allpoints
aoresponse
 ALDA
 VelocityORD
 frequency 1 5893 angstrom
 scf iter 20
 lifetime 0.007
end

NumericalQuality Normal

eor

mv TAPE21 DMO_2.t21