Example: ZORA Relativistic Effects: Au2

Download Au2_ZORA.run

#! /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