Hello:

    When I try make calculates using Zora relativistic corrections, the
results don't look very well in the case of a molecule including Ir( E=
-237000 eV ), if I use ZORA adapted basis sets recommended in user's
guide. In other sense if I use a normal basis set (IV, Ir.4d) the
results are very similar to experimental data (distances). And the E=
-374.963 eV
What's the problem?

Received on 2000-09-19 17:01:18