Example: damped first hyperpolarizability: LiH
**********************************************

"Download LiH_DampedBeta.run"

   #! /bin/sh


   # If the subkey lifetime and BETA or QUADRATIC is included in the key
   # AORESPONSE, the damped (frequency dependent) first hyperpolarizability is
   # calculated. This test example consists of two calculations calculations: one
   # with BETA and the other with QUADRATIC.

   # The subkey EOPE is used, which means the electro-optical Pockels effect
   # beta(-omega;omega,0). This example can easily be modified to calculate the
   # static beta(0;0,0), the optical rectification beta(0;omega,-omega), the second
   # harmonic generation beta(-2omega;omega,omega), or the general case
   # beta(-(omega1+omega2);omega1,omega2).

   # Note: results will be physically meaningless due to small basis set. Purpose
   # of this job is to provide a test case for the first hyperpolarizability
   # implementation

   # In the first example the first hyperpolarizability is calculated with the
   # subkey BETA, for EOPE, the electro-optical Pockels effect
   # beta(-omega;omega,0).

   ###########################
   # Damped EOPE, 2n+1
   ###########################

   AMS_JOBNAME=EOPE_beta $AMSBIN/ams <<eor
   System
     atoms
        Li    0.00000000    0.00000000    3.49467000
        H     0.00000000    0.00000000    1.89402300
     end
   end

   Task SinglePoint

   Engine ADF
     title Damped EOPE of LiH, 2n+1
     allpoints
     aoresponse
       alda
       beta
       eope
       frequencies 0.1000 0.0000 [Hartree]
       lifetime 0.0034
       scf iterations 50
     end
     basis
       core None
       type SZ
     end
     numericalquality good
     symmetry nosym
   EndEngine
   eor


   # In the second example the first hyperpolarizability is calculated with the
   # subkey QUADRATIC, again for EOPE, the electro-optical Pockels effect
   # beta(-omega;omega,0).

   ################################
   # Damped EOPE, Quadratic
   ################################

   AMS_JOBNAME=EOPE_quadratic $AMSBIN/ams <<eor
   System
     atoms
        Li    0.00000000    0.00000000    3.49467000
        H     0.00000000    0.00000000    1.89402300
     end
   end

   Task SinglePoint

   Engine ADF
     title Damped EOPE of LiH, Quadratic
     allpoints
     aoresponse
       alda
       eope
       frequencies 0.1000 0.0000 [Hartree]
       lifetime 0.0034
       quadratic
       scf iterations 50
     end
     basis
       core None
       type SZ
     end
     numericalquality good
     symmetry nosym
   EndEngine
   eor


   # For the static case beta(0;0,0) use the subkey STATIC
   #   aoresponse
   #    ...
   #    frequencies 0.0000 0.0000 [Hartree]
   #    static
   #   end

   # For optical rectification beta(0;omega,-omega) use the subkey OPTICALR.
   #   aoresponse
   #    ...
   #    frequencies 0.1000 -0.1000 [Hartree]
   #    opticalr
   #   end

   # For the second harmonic generation beta(-2omega;omega,omega) use the subkey SHG
   #   aoresponse
   #    ...
   #    frequencies 0.1000 0.1000 [Hartree]
   #    shg
   #   end

   # Or in the general case for beta(-(omega1+omega2);omega1,omega2) choose two
   # input frequencies omega1 and omega2
   #   aoresponse
   #    ...
   #    frequencies omega1 omega2 [Hartree]
   #   end

