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.
Dr. Tom Woo
Department of Chemistry
University of Western Ontario
Canada, N6A 5B7
voice: (519) 661-2111 ext. 86310
fax: (519) 661-3022
Received on 2001-04-26 17:29:58
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