#! /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
AccelerationMethod LISTi
End
Symmetry C(8v)
EOR