Example: damped second hyperpolarizability: LiH¶

#! /bin/sh


# If the subkey lifetime and GAMMA or CUBIC is included in the key AORESPONSE,
# the damped (frequency dependent) second hyperpolarizability is calculated.
# This test example consists of three calculations calculations: two with GAMMA
# and one with CUBIC.

# The the first two examples subkey EFIOR is used, which means the electric
# field induced optical rectification gamma(0;omega,-omega,0). In the third
# example two-photon absorption (TPA) cross sections are calculated, the reduced
# form of gamma(-omega;omega,omega,-omega). Examples can easily be modified to
# calculate the static case gamma(0;0,0,0), the optical Kerr effect
# gamma(-omega;omega,0,0), the intensity dependent refractive index
# gamma(-omega;omega,omega,-omega), the electric field induced second harmonic
# generation gamma(-2omega;omega,omega,0), the third harmonic generation
# gamma(-3omega;omega,omega,omega) use the subkey THG, or the general case
# gamma(-(omega1+omega2+omega3);omega1,omega2,omega3).

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

# In the first example the second hyperpolarizability is calculated with the
# subkey GAMMA, for EFIOR, the electric field induced optical rectification
# gamma(0;omega,-omega,0).


####################
# Damped EFIOR, 2n+1
####################

AMS_JOBNAME=EFIOR_gamma $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 EFIOR of LiH, 2n+1
  allpoints
  aoresponse
    alda
    efior
    frequencies 0.1000 -0.1000 0.0000 [Hartree]
    gamma
    lifetime 0.0034
    scf iterations 50
  end
  basis
    core None
    type SZ
  end
  numericalquality good
  symmetry nosym
EndEngine
eor


# In the second example the second hyperpolarizability is calculated with the
# subkey CUBIC, again for EFIOR, the electric field induced optical
# rectification gamma(0;omega,-omega,0).

#####################
# Damped EFIOR, Cubic
#####################

AMS_JOBNAME=EFOR_cubic $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 EFIOR of LiH, Cubic
  allpoints
  aoresponse
    alda
    cubic
    efior
    frequencies 0.1000 -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 third example the subkeyword TPA is be used to calculate the gammagamma
# corresponding to the two photon absorption process (i.e., the reduced form of
# gamma(-omega;omega,omega,-omega)), however, TPA can ONLY be used with keyword
# GAMMA.

##################
# Damped TPA, 2n+1
##################

AMS_JOBNAME=TPA_gamma $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 TPA of LiH, 2n+1
  allpoints
  aoresponse
    alda
    frequencies 0.1000 0.1000 -0.1000 [Hartree]
    gamma
    lifetime 0.0034
    scf iterations 50
    tpa
  end
  basis
    core None
    type SZ
  end
  numericalquality good
  symmetry nosym
EndEngine
eor


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

# For the optical Kerr effect gamma(-omega;omega,0,0) use the subkey OKE
#   aoresponse
#    ...
#    frequencies 0.1000 0.0000 0.0000 [Hartree]
#    oke
#   end

# For the intensity dependent refractive index gamma(-omega;omega,omega,-omega)
# use the subkey IDRI
#   aoresponse
#    ...
#    frequencies 0.1000 0.1000 -0.1000 [Hartree]
#    idri
#   end

# For the electric field induced second harmonic generation
# gamma(-2omega;omega,omega,0) use the subkey EFISHG
#   aoresponse
#    ...
#    frequencies 0.1000 0.1000 0.0000 [Hartree]
#    efishg
#   end

# For the third harmonic generation gamma(-3omega;omega,omega,omega) use the
# subkey THG
#   aoresponse
#    ...
#    frequencies 0.1000 0.1000 0.1000 [Hartree]
#    thg
#   end

# Or in the general case for gamma(-(omega1+omega2+omega3);omega1,omega2,omega3)
# choose three input frequencies omega1, omega2, and omega3
#   aoresponse
#    ...
#    frequencies omega1 omega2 omega3 [Hartree]
#   end