DMO: Optical Rotation Dispersion

Sample directory: adf/DMO_ORD/

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).

Usage:

$ADFBIN/adf <<eor
TITLE dimethyloxirane excitations + 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

linearscaling 100
response
 allcomponents
 opticalrotation
end
END INPUT
eor