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.
Received on 2005-08-24 12:00:33
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