#! /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).


$ADFBIN/adf  -n1 <<EOR
create He  $ADFRESOURCES/Special/Vdiff/He.2s2p2d2f
EOR
mv TAPE21 t21.He8


$ADFBIN/adf  -n1 <<EOR
create H  $ADFRESOURCES/Special/Vdiff/H.2p
EOR
mv TAPE21 t21.H7


$ADFBIN/adf  <<EOR
Title expt geometrie H2(VII),VWN
noprint sfo,frag,functions

Symmetry C(8v)

Atoms
  H 0 0 -0.37305    
  H 0 0  0.37305   
End

Fragments
  H t21.H7
End

Response
  HyperPol 0.03
  DynaHyp 
  AllComponents
End

EField 0 0 0.001

NumericalQuality Good

EOR

rm TAPE21 logfile

# 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 (EFIELD).

# In similar fashion the frequency-dependent hyperpolarizability is computed for
# He, but only the zzz-component because now the AllComponents subkey is
# omitted.


$ADFBIN/adf  <<EOR
Title hyperpolarizability He with the LB94 potential
noprint sfo,frag,functions

Atoms
  He 0 0 0
End

XC
  GGA LB94
END

Fragments
  He t21.He8
End

Response
  HyperPol 0.07
  DynaHyp 
End

NumericalQuality Good

EField 0 0 0.001

SCF
 Converge 1e-8
 LISTi
End

Symmetry C(8v)

EOR