Hi Masroor,

in the past, the DIIS scheme had been used in the ADF geometry
optimization routines,
with the user being able to some options in the GEOMETRY block. At
present, the setup
of the geometry optimization routines is not the same anymore, and the
user has NO
control at how the DIIS is handled.

Best wishes,

On Monday, Sep 8, 2003, at 13:06 Europe/Amsterdam, 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..

–––––––––––––––––––––––––––––––––––––
dr. Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

F +31-(0)20-4447488
E swart_at_chem.vu.nl
W http://go.to/m.swart
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Received on 2003-09-08 14:21:33