PC GAMESS/Firefly-related discussion club

Fumihito Mohri
qzg00677@nifty.com

>The reason is that the position of the carboxylate is shifted to from a
>hydrogen bond with a nearby hydroxyl group of the substrate
 Is it possible to make manually the hydrogen bond between the carboxylate
and the hydroxyl group with a reasonable O---O distance (around 2.7-2.8 Angs)?
Any way, generally speaking, in such a system, the geometry optimisation
usually brings ediverged structure', as you experienced. The solution of
this problem may be due to your purpose (i.e. what you want with this system).
If there are no objections, please show us the coordinates data of your system,
and you will receive more specific advice.

Best regards,
Fumihito Mohri