Example: Hyperpolarizabilities of He and H2
*******************************************

"Download Hyperpol.run"

   #! /bin/sh


   # This sample illustrates the computation of (hyper) polarizability tensors for
   # the He atom and the H2 molecule.

   # The symmetry is specified, because the Response module in ADF cannot yet
   # handle the infinite symmetries ATOM, C(lin), D(lin).


   $AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/He
   mv TAPE12 t12.rel

   AMS_JOBNAME=He8 $AMSBIN/ams <<eor
   System
     Atoms
        He 0.0 0.0 0.0
     End
   End
   Task SinglePoint
   Engine ADF
     create He  $AMSRESOURCES/ADF/Special/Vdiff/He.2s2p2d2f
     corepotentials t12.rel
        He 1
     end
   EndEngine
   eor

   $AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/H
   mv TAPE12 t12.rel

   AMS_JOBNAME=H7 $AMSBIN/ams <<eor
   System
     Atoms
        H 0.0 0.0 0.0
     End
   End
   Task SinglePoint
   Engine ADF
     create H  $AMSRESOURCES/ADF/Special/Vdiff/H.2p
     corepotentials t12.rel
        H 1
     end
   EndEngine
   eor

   AMS_JOBNAME=H2 $AMSBIN/ams <<eor
   System
     atoms
        H 0 0 -0.37305
        H 0 0  0.37305
     end
     ElectrostaticEmbedding
       ElectricField 0 0 0.001 [a.u.]
     End
   end

   Task SinglePoint

   Engine ADF
     title expt geometry H2(VII),VWN
     fragments
        H H7.results/adf.rkf
     end
     noprint sfo,frag,functions
     numericalquality Good
     response
       allcomponents
       dynahyp
       hyperpol 0.03 [Hartree]
     end
     symmetry C(8v)
   EndEngine
   eor


   # The Response data block specifies (AllComponents) that not only the (default)
   # zz-dipole polarizability is to be computed, but the complete tensor. The
   # subkey HyperPol instructs the program to compute hyper*polarizabilities and
   # not only polarizabilities. The DynaHyp subkey implies that the *frequency-
   # dependent (hyper)polarizability is calculated. In that case the main laser
   # frequency has to be specified, in hartree units, after the HyperPol subkey.

   # Only the first hyperpolarizability has been implemented in ADF. Some
   # information on second hyperpolarizabilities can be obtained from the
   # calculation of the first one in a finite field (ElectricField).

   # In similar fashion the frequency-dependent hyperpolarizability is computed for
   # He, but only the zzz-component because now the AllComponents subkey is
   # omitted.


   AMS_JOBNAME=He $AMSBIN/ams <<eor
   System
     atoms
        He 0 0 0
     end
     ElectrostaticEmbedding
       ElectricField 0 0 0.001 [a.u.]
     End
   end

   Task SinglePoint

   Engine ADF
     title hyperpolarizability He with the LB94 potential
     fragments
        He He8.results/adf.rkf
     end
     noprint sfo,frag,functions
     numericalquality Good
     response
       dynahyp
       hyperpol 0.07 [Hartree]
     end
     scf
       accelerationmethod LISTi
       converge 1e-8
     end
     symmetry C(8v)
     xc
       gga LB94
     end
   EndEngine
   eor
