Example: ZORA Relativistic Effects: Au2¶

#! /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