Example: Scalar-ZORA geometry optimizationΒΆ

This example optimizes the AuH bond length with the scalar-ZORA Hamiltonian and a ZORA-compatible basis set.

Download ZORA_GO_AuH.run

#! /bin/sh

# fast_test

export NSCM=1

$AMSBIN/ams <<eor
System
  atoms
     Au  0.0 0.0 0.0
     H   0.0 0.0 1.5
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine Gouda
  XCFunctional PBE
  Basis
    Type jorge-TZP-ZORA
    FitType jorge-TZP-ZORA-autoaux
    GuessType minao-1
  End
  Relativity
      Level Scalar
  End
endengine

eor