#! /bin/sh
# A calculation of response properties of the Au2 dimer, with ZORA relativistic
# corrections
# 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. Note that the LB94 is a model potential, thus the calculated bond
# energy has not so much meaning. If the BASIS key is used and the model
# potential LB94 in the create run of the atoms the BP86 functional is used.
# Excitation energies are computed, in principle the lowest 10 in each irrep of
# the symmetry (see, however, the User's Guide).
$ADFBIN/adf <<eor
Title Au2, Response Properties
XC
GGA LB94
End
Relativistic Scalar ZORA
Atoms
Au 0.0 0.0 1.236
Au 0.0 0.0 -1.236
End
Basis
Au ZORA/DZ/Au.4d
End
Symmetry D(8h)
Excitations
Lowest 10
TOLERANCE 1e-10
End
Response
AllComponents
End
eor
mv TAPE21 Au2.t21