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Sample directory: adf/e_Au2_Resp/
A calculation of response properties of the Au2 dimer, with ZORA relativistic corrections
title Au2
XC
GGA LB94
END
Relativistic scalar ZORA
CorePotentials t12.Au
ATOMS
Au 0.0 0.0 1.236
Au 0.0 0.0 -1.236
END
Fragments
Au t21.Au
end
Symmetry D(8h)
Excitations
Lowest 10
End
Response
AllComponents
End
End Input
eor
In the response module infinite symmetries cannot be handled (see the User's Guide), so we specify a lower subgroup in the input file, here D(8h).
In this sample run the LB94 potential is used. The implementation implies that the XC potential is evaluated from the exact charge density, rather than the cheaper and faster fitted density (as is the case for other XC functionals). This means that the computation times are longer. In a small molecule like Au2 this hardly shows, but in larger molecules the differences may be more significant.
Excitation energies are computed, in principle the lowest 10 in each irrep of the symmetry (see, however, the User's Guide).