Example: (Perturbed) localized molecular orbitals in twisted Ethene
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"Download LocMO_Resp.run"

   #!/bin/sh 


   # This is example for the calculation of localized molecular orbitals, and
   # perturbed localized molecular orbitals. This example uses the Pipek-Mezey
   # localization method (criterion PM in the LOCORB block key). With the
   # AORESPONSE block key and the subkey opticalrotation the optical rotation
   # dispersion is calculated. The PERTLOC key is specified in order to calculate
   # perturbed localized molecular orbitals. The subkey gprime and beta of the key
   # PERTLOC are needed to analyze the optical rotation. Note that PERTLOC only
   # makes sense in combination with AORESPONSE and LOCORB.

   $AMSBIN/ams <<eor
   System
     atoms
        C 0.000000 0.000000 0.020000
        C 1.350716 0.000000 -0.000000
        H -0.540179 -0.745428 -0.565703
        H -0.540179 0.745428 0.565703
        H 1.890895 -0.935093 -0.035837
        H 1.890895 0.935093 0.035837
     end
   end

   Task SinglePoint

   Engine ADF
     title twisted ethene PM localization and response prop analysis
     aoresponse
       frequencies .05 [Hartree]
       giao
       opticalrotation
     end
     locorb
        criterion PM
     end
     basis
       core None
       type DZP
     end
     pertloc
       alfa
       beta
       dynamic
       efield
       fulltens
       gprime
     end
     symmetry nosym
     Relativity
       Level None
     End
   EndEngine
   eor
