Example: damped first hyperpolarizability: LiH¶

#! /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