#! /bin/sh

$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
  convergence grad=1e-4
End

End Input
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
  convergence grad=1e-4
End

End Input
eor

rm TAPE21 logfile