[molpro-user] Problem with CC norm

Stavros Kardahakis skarda at chem.uoa.gr
Thu Jul 15 08:26:03 BST 2004

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

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
tel :+(30210)7274551, 7274569
fax :+(30210)7274752
e-mail :skarda at chem.uoa.gr

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