Dear All,

To add to the body of experience, I too have noticed the geometry
optimization in ADF2000 is not as stable as ADF2.3.

> Further to Luigi's message, we too have noticed that the internal
> coordinate optimisation in ADF2000 is nowhere near as reliable as in
> 2.3. We find in particular that torsion terms involving say H atoms
> attached to aromatic rings become unstable and oscillate through +-10
> degrees so that the energies and gradients are low but the angle
> convergence is not met.
>

I've also had problems with the torsions involving groups on aromatic rings
with the same observations.

Tom

============================================
Dr. Tom Woo
Assistant Professor
Department of Chemistry
University of Western Ontario
London, Ontario
Canada, N6A 5B7
voice: (519) 661-2111 ext. 86310
fax: (519) 661-3022
email: twoo_at_uwo.ca
web: http://vivaldi.chem.uwo.ca
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>
Received on 2001-04-26 17:29:58