[ADF-LIST] Information about the numerical quality

Alexei Yakovlev yakovlev at scm.com
Mon Jun 28 10:06:11 CEST 2021

Dear Karine,

If I'm not mistaken, the ADF's NumericalQuality values are not related 
to optimization thresholds directly. They do affect the accuracy of the 
energy and its gradients and thus affect how fat the geometry can 
converge. However, NumericalQuality is not the only thing that affect 
them so I don't think you can match thresholds with NumericalQuality 
once for all systems and situations.

Kind regards,

Alexei

On 25/06/2021 09:18, Karine Costuas wrote:
> Dear all,
>
> I am unable to find information about the criteria values associated 
> with the numerical integration accuracy now proposed in ADF.
> Would it be possible to avec the threshold values (energy, gradient, 
> integration…) associated with normal, good, very good options.
>
> Thank you, regards,
>
>
> Karine Costuas
> CNRS researcher
> Institut des sciences chimiques de Rennes
> UMR 6226 CNRS - Université de Rennes 1 (France)
> kcostuas at univ-rennes1.fr <mailto:kcostuas at univ-rennes1.fr>
> Tel. +33 (0)2 23 23 69 73
> https://iscr.univ-rennes1.fr/inorganic-theoretical-chemistry-cti 
> <https://iscr.univ-rennes1.fr/inorganic-theoretical-chemistry-cti>
>
>
>
>
>
>
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