[molpro-user] Problem with CC norm

Matt Thompson thompsma at colorado.edu
Fri Jul 9 17:28:56 BST 2004

On Fri, 2004-07-09 at 09:31, Stavros Kardahakis wrote:
> Dear MOLPRO users,
> I have some problems with CCSD(T) calculations, both RCCSD(T) and
> UCCSD(T). In particular, many times I get the error message:
> "Unreasonable norm. Calculation stopped" and then the job crashes. Is
> there any way someone can bypass this bottleneck (perhaps ask for
> another type of normalization) of the CC routine?

I am actually getting caught by this too, so I'll double the want for an
answer.  A search showed a previous question was answered by using
uccsd(t);shift,1; but I can't seem to figure out what that does.

So, since nothing's worked before, I tried it.  Unfortunately, my job
has ~3000 sec CC steps (not counting the ~3 h to get to that point), so
it'll be a while before I know if this worked.  I'm also trying
uhf->multi->cc rather than uhf->cc, to see if that makes any difference.

Any suggestions from the list?


Learning just means you were wrong and they were right. - Aram
   Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
   440 UCB, Boulder, CO  80309-0440
   JILA A510, 303-492-4662
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