Dear ADF users,

I am doing geometry optimizations on a class of large Cs-symmtric
molecules, and repetedly get the following result:

When the symmetry is imposed, the geometry converges, but the resulting
SCF is non-aufbau and has not converged.

When the symmetry requirement is switched off (NOSYM), both geometry and
and SCF converges, and the electronic configuration is aufbau.

What I want is converged Cs-symmetric results with aufbau SCFs.

Any recommenations?

Best regards,
Henning Heiberg-Andersen
Received on 2005-08-24 12:00:33