problems with Xe-N2 calculations
P.J.Knowles at bham.ac.uk
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)>]
> I tried to run Xe-N2 calculation with molpro2002, but it immediately stopped
> with the following error:
> UNREASONABLE NORM. CALCULATION STOPPED
> 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 bham.ac.uk 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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