Dear all:

Thank you very much for all your replies about my SCF convergence problem
of zwitterionic molecules.

As suggested by one of you, the use of the "alternative element" (ADF
manual, page 120) fixes the problem neatly. Well, at least the complexes
which I just ran with the "alternative element" converged smoothly in
about 18 SCF cycles.

Charged +NH3 and O- groups were the ones creating the problem.
In create mode, I made CHARGED nitrogen (N+) and oxygen (O-)
fragments to define the problematic groups in the molecule. And it
solved the problem.
Once again, this is a suggestion from one of the ADF people.

Thanks again for your comments and ideas.

Best Regards,
Irina Novozhilova
Received on 2004-04-16 21:32:36