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Sample directory: adf/e_Hyperpol/
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).
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
end input
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 hyperpolarizabilities 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.
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
integration 5.0
EField 0 0 0.001
Symmetry C(8v)
end input
EOR