Au₂: ZORA Relativistic Effects

Sample directory: adf/Au2_ZORA/

Another relativistic geometry optimization, now with the ZORA formalism. The build-up is quite similar to the RelGO_AuH case: DIRAC calculations for the involved atoms to get relativistic core potentials, Create runs and finally the molecular optimization run. In between the Create runs and the molecular optimization run, a single-atom Spin-Orbit calculation is carried out. The Spin-Orbit corrections are not available in optimization calculations, so in the final molecular run, the scalar (ZORA) relativistic terms are used.

$ADFBIN/adf << eor

Title  Au  relativistic spinorbit
 
Integration  6.5
 
Atoms
  Au  0 0 0
End
 
Fragments
  Au   t21.Au
End
 
XC
  GGA Becke Perdew
End
 
Relativistic SpinOrbit ZORA
Corepotentials  t12.rel
 
end input
eor

Since only one type of atom is used, the CorePotentials key can be used as simple key: the data block is not necessary since the program takes (by default) the first section on the TAPE12 file for the first (here: only) atom type in the calculation.

$ADFBIN/adf << eor
Title  Au2  relativistic optimization: scalar ZORA

Integration  6.5

Atoms  Zmat
  Au   0 0 0
  Au   1 0 0  2.5
End

Fragments
  Au   t21.Au
End
 
XC
 GGA Becke Perdew
End

Relativistic scalar ZORA
CorePotentials  t12.rel
 
Geometry
  convergence grad=1e-4
End

End Input
eor