#! /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
###########################
$ADFBIN/adf <<eor
title Damped EOPE of LiH, 2n+1
basis
Type SZ
core None
end
atoms
Li 0.00000000 0.00000000 3.49467000
H 0.00000000 0.00000000 1.89402300
end
symmetry nosym
allpoints
numericalquality good
aoresponse
scf iterations 50
frequency 2 0.1000 0.0000 Hartree
beta
eope
ALDA
lifetime 0.0034
end
eor
rm TAPE21 logfile
# 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
################################
$ADFBIN/adf <<eor
title Damped EOPE of LiH, Quadratic
basis
Type SZ
core None
end
atoms
Li 0.00000000 0.00000000 3.49467000
H 0.00000000 0.00000000 1.89402300
end
symmetry nosym
allpoints
numericalquality good
aoresponse
scf iterations 50
frequency 2 0.1000 0.0000 Hartree
quadratic
eope
ALDA
lifetime 0.0034
end
eor
rm TAPE21 logfile
# For the static case beta(0;0,0) use the subkey STATIC
# aoresponse
# ...
# frequency 2 0.0000 0.0000 Hartree
# static
# end
# For optical rectification beta(0;omega,-omega) use the subkey OPTICALR.
# aoresponse
# ...
# frequency 2 0.1000 -0.1000 Hartree
# opticalr
# end
# For the second harmonic generation beta(-2omega;omega,omega) use the subkey SHG
# aoresponse
# ...
# frequency 2 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
# ...
# frequency 2 omega1 omega2 Hartree
# end