Sample directory: adf/DMO_ORD_aoresponse/
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 END INPUT eor
In the second example the subkey OPTICALROTATION of the key AORESPONSE is changed into VELOCIYORD:
aoresponse ALDA VelocityORD frequency 1 5893 angstrom scf iter 20 lifetime 0.007 end
