Example: CD spectrum, hybrid functional: Twisted ethene
*******************************************************

"Download Twist_Ethene_TDDFT.run"

   #!/bin/sh 


   # 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. A
   # hybrid functional is used in this case.

   # 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 99 (recommended to use this).

   $AMSBIN/ams <<eor
   System
     symmetrize
     atoms
        C 0.000000 0.000000 0.000000
        C -0.000000 -0.000000 1.350716
        H 0.565703 -0.745428 -0.540179
        H -0.565703 0.745428 -0.540179
        H 0.035837 -0.935093 1.890895
        H -0.035837 0.935093 1.890895
     end
   end

   Task SinglePoint

   Engine ADF
     title twisted ethene
     comment
        purpose of this job is to provide a test case for the CD implementation
        with hybrid functionals, and to test the "velocity" keyword
     end
     excitations
       cdspectrum
       lowest 20
       onlysing
       velocity
     end
     linearscaling 99
     end
     basis
       core Small
       type TZ2P
     end
     numericalquality good
     rihartreefock
       fitsetquality Normal
     end
     scf
       converge 1.e-8
     end
     xc
       hybrid PBE0
     end
     Relativity
       Level None
     End
   EndEngine

   eor
