Hello Masroor,
I believe the DIIS option was removed from geometry optimization at
some point in the past. ADF no longer uses DIIS in geometry
optimization, as far as I am aware.
Regards,
Drew

On Monday, September 8, 2003, at 01:06 pm, Masroor Ahmad wrote:

> Hi all,
> Literature shows that ADF uses DIIS for geometry optimization..but
> user manual has no mention of how to manipulate (other than default)
> DIIS behaviour in GEOMETRY block.I've observed (just by hit and
> trail) that ADF does'nt mind putting DIIS subkey into GEOMETRY block
> in a pattern similar to one in SCF block.
> My question is: is it only fortutious or does it actually works and
> diis bias at current optimization step can be systematically
> manipulated by user ??... and which of the records for DIIS subkey in
> SCF block also hold for GEOMETRY block?
> Thanks in advance..
>
>
> --
> Your's truly
> Masroor Ahmad
>
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========================================
  Dr. Drew McCormack (Kmr. R153)
  Afd. Theoretische Chemie
  Faculteit Exacte Wetenschappen
  Vrije Universiteit Amsterdam
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Received on 2003-09-08 14:17:49