problems with Xe-N2 calculations

Peter Knowles P.J.Knowles at
Tue Jun 24 16:58:45 BST 2003

The UNREASONABLE NORM message is trapping the fact that the preceding
Hartree-Fock has failed to converge. The SCF program has difficulty
probably because the basis set is so imbalanced in favour of nitrogen.

At Fri, 20 Jun 2003 15:58:45 -0600, qwen  wrote:
> [1  <text/plain; ISO-8859-1 (7bit)>]
> Hi,
> I tried to run Xe-N2 calculation with molpro2002, but it immediately stopped
> with the following error:
> Can you help me to figure out the problem? The output file are attached.
> Thanks a lot.
> Qing Wen
> [2 test3.out <application/octet-stream (base64)>]

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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