Full SCF

During a geometry optimization the SCF convergence criterion is relaxed as long as the geometry has not yet converged. The value actually in effect depends on the current maximum (Cartesian) gradient as printed in the geometry update section. The effective convergence criterion is kept between the primary (final) and secondary criterion respectively which are both controlled by the key SCF (subkey convergence). The key FULLSCF turns this feature off: the primary criterion will apply always.

FULLSCF

The same effect is achieved by specifying the secondary criterion (key SCF) to be the same as the primary one.

 

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