The keyword "shift" actually worked for me too. The problem is, we are not sure as to what exactly is shifted (any help here?), and it might hold true that the energy deviates slightly at the 7th decimal digit. Normally this is OK for routine calculations, but nevertheless results should be treated with caution. Further clarification of this point is in progress; for now, we are trying to use the smallest possible N value.
P.S. We have also tried rhf, uhf, multi and even mrci orbitals but we had no luck. It seems that changing the orbital space does not necessarily lead to convergence (CC is invariant) but might actually just speed it up if it was going to converge anyway. -- --- Stavros Kardahakis National and Kapodistrian University of Athens Department of Chemistry Laboratory of Physical Chemistry PO Box 64004, 157 10 Zografou Athens-Greece --- tel :+(30210)7274551, 7274569 fax :+(30210)7274752 e-mail :[EMAIL PROTECTED]
