Example: Scalar-ZORA geometry optimization

This example optimizes the Au2 bond length with the scalar-ZORA Hamiltonian and two relativistic basis sets. As you may see, the total energy obtained using a basis set tuned for ZORA is much lower than that obtained with an X2C set.

Download ZORA_GO_Au2.run

#! /bin/sh

# fast_test

export NSCM=1
export SCM_CUEST_DF_GRADIENT_NATIVE_FP64=1

for basis in x2c-TZVPall jorge-TZP-ZORA; do

AMS_JOBNAME=$basis $AMSBIN/ams <<eor
System
  atoms
     Au  0.0 0.0  1.25
     Au  0.0 0.0 -1.25
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine Gouda
  XCFunctional PBE
  Basis
    Type $basis
    FitType autoaux
    GuessType minao-1
  End
  Relativity
      Level Scalar
  End
endengine

eor

echo "Au-Au distance"
$AMSBIN/amsreport $basis.results/ams.rkf 'distance#1#2'

done