Example: Excitation energies and polarizability: Au2¶

#! /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