| 6:21:31 PM PDT - Fri, Sep 20th 2013 |
|
Hugh
Given the current limitation of the DFT code (until we fix the treatment of linear dependencies),
the only suggestion I can give you is to modify by hand the basis set in order to avoid the
occurrence of linear dependencies.
For example, I would first remove all the smallest exponents for s, p and d functions and see if you can converge in these conditions. Next, I would re-introduce the smallest s, and so on ...
|