#! /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.

AMS_JOBNAME=Au2_GO_scalar $AMSBIN/ams <<eor
System
  atoms
     Au  0.0  0.0 -1.250
     Au  0.0  0.0  1.250
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine ADF
  basis
    type TZ2P
    core Small
    CreateOutput Yes
  end
  relativity
    level scalar
    formalism ZORA
  end
  xc
    gga Becke Perdew
  end
EndEngine

eor


AMS_JOBNAME=Au2_GO_spinorbit $AMSBIN/ams <<eor
System
  atoms
     Au  0.0  0.0 -1.250
     Au  0.0  0.0  1.250
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine ADF
  basis
    type TZ2P
    core Small
    CreateOutput Yes
  end
  relativity
    level spin-orbit
    formalism ZORA
  end
EndEngine

eor