Example: Circular Dichroism (CD) spectrum: DMO¶
If the subkey CDSPECTRUM is included in the key EXCITATIONS, the rotatory strength is calculated for the calculated excitations, in order to calculate the CD (Circular Dichroism) spectrum. Only useful for chiral molecules.
With the VELOCITY keyword also the dipole-velocity representation of the rotatory strength 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 CD 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).
$ADFBIN/adf <<eor TITLE dimethyloxirane excitations + CD COMMENT results will be physically meaningless due to small basis set. purpose of this job is to provide a test case for the CD 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 excitations cdspectrum onlysinglet velocity lowest 10 end BeckeGrid Quality good End END INPUT eor