#! /bin/sh
# A relativistic geometry optimization with the ZORA formalism. Both a scalar
# relativistic geometry optimization, as well as a spin-orbit coupled
# relativistic geometry optimization are performed. Spin-orbit effects on the
# geometry are often not so large for closed shell molecules, but takes
# typically a factor 4 times as much as a scalar relativistic calculation.
$ADFBIN/adf <<eor
Title Au2 relativistic optimization: scalar ZORA
Atoms Zmat
Au 0 0 0
Au 1 0 0 2.5
End
Basis
Type TZ2P
Core Small
End
XC
GGA Becke Perdew
End
Relativistic scalar ZORA
Geometry
converge grad=1e-4
End
eor
rm TAPE21 logfile
$ADFBIN/adf <<eor
Title Au2 relativistic optimization: spinorbit ZORA
Atoms Zmat
Au 0 0 0
Au 1 0 0 2.5
End
Basis
Type TZ2P
Core Small
End
Relativistic SpinOrbit ZORA
Geometry
converge grad=1e-4
End
eor
rm TAPE21 logfile