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