Dear ADF-users,

In a large molecule, it would be desirable to prevent hopping
between the highest occupied orbitals without having to supply
occupation numbers for all the irrep's. So (when a point group
is specified) my question is:

Can I make ADF to keep occupations for a fraction of the
irrep's and let ADF apply the aufbau principle throughout
the calculation to the rest?

Best regards,

Henning Heiberg-Andersen
Received on 2004-09-03 14:02:51