2002.6 problem with HCS radical
N.Wilson at bham.ac.uk
Thu Jul 24 17:48:08 BST 2003
When the calculation is run using 2002.6 the 3rd and later RHF
calculations are taking their starting orbitals from the first RHF
calculation and not the most recent, as happens when using 2002.3. We
have generated a bug report for this problem and for the moment you can
use explicit start and save cards to make molpro read from the correct
orbital records, for example:
I have attached an input file for the HCS radical with these additions
which works with 2002.6.
Sigismondo Boschi wrote:
> Hi all,
> a user of our IBM p690, have done a test computation of HCS radical,
> that should be linear, but this computation fails with a "UNREASONABLE
> NORM. CALCULATION STOPPED" with 2002.6 version, while it runs fine with
> Have you an idea of a solution for the problem?
> You can find the two outputs in attachment.
> Many thanks for your help,
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