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

Download DMO_ORD_aoresponse.run

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

Usage:

$ADFBIN/adf <<eor
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
XC
  gga becke perdew
END
Basis
 Type DZP
 Core Small
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 good
END INPUT
eor

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

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