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the_scf_program [2022/01/25 17:47]
kreplin [Quadratic optimization of the AVAS orbitals]
the_scf_program [2022/01/25 17:48] (current)
kreplin [Quadratic optimization of the AVAS orbitals]
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 As an alternative, the fully quadratic optimization is available by ''HF,SO''. As an alternative, the fully quadratic optimization is available by ''HF,SO''.
  
-==== Quadratic optimization of the AVAS orbitals ====+=== Quadratic optimization of the AVAS orbitals ===
 It is possible to optimize all active orbitals from the given starting record quadratically by setting ''HF,SO-SCI-ACTIVE''. It is possible to optimize all active orbitals from the given starting record quadratically by setting ''HF,SO-SCI-ACTIVE''.
 This enables for example the quadratic optimization of all active orbitals selected by the AVAS program, which often improves the convergence of transition metal complexes considerably for which the correct ordering of the 3d orbitals might be challenging.    This enables for example the quadratic optimization of all active orbitals selected by the AVAS program, which often improves the convergence of transition metal complexes considerably for which the correct ordering of the 3d orbitals might be challenging.