Dear all:

We are trying to perform single-point calculations on several zwitterionic
molecules. The worst part is that none of them converges to the right
solution. Only when the aufbau occupation principle is turned off,
the SCF procedure converges but the occupations are
all over the place: many occupied orbitals lie very much higher
un-occupied ones.

Is there a special trick in ADF to achieve convergence on zwitterionic
structures?

I would appreciate your comments. Thank you much.

Irina Novozhilova
Received on 2004-04-15 21:51:53