2002.6 problem with HCS radical

[Nick Wilson]

Dear Sigismondo,

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:

rhf;wf,22,1,0;
save,2100.2
rhf;wf,23,1,1;
start,2100.2
save,2101.2
rhf;wf,22,1,0;
start,2101.2
save,2102.2

I have attached an input file for the HCS radical with these additions 
which works with 2002.6.

Best wishes,
Nick Wilson

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 
> 2002.3.
> 
> Have you an idea of a solution for the problem?
> You can find the two outputs in attachment.
> 
> Many thanks for your help,
> 
>    Sigismondo
> 
> 
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