[molpro-user] Molpro crashing for many settings

[Martin Beseda]

Hello,

I'm trying to compute potential energies for N2He+ in a linear geometry. 
The computation is ok, when I'm trying to compute them for a few 
distances N-H (1,2,3,4,5 Angstrom),

but when I try to compute it in more detail (1,1.1,1.2,1.3,... 
Angstrom), then Molpro crashes after several computations. I suppose it 
happens, because Molpro uses previous results as

a starting estimate.

So, is it possible to get rid of this behavior and solve the problem 
like this?


The error itself is

      EXCESSIVE GRADIENT IN CI


The complete output file can be seen on the following link (too large to 
be attached). N-H distance is described by the variable HeR.


Output file link: https://uloz.to/!4iN7rbC1n0bP/n2he-linear-out


Thank you very much.

Best regards,

Martin Beseda


-- 
*Ing. Martin Beseda*
Research assistant
Parallel algorithms research lab
*IT4**Innovations****national supercomputing center*
VŠB – Technical University of Ostrava
Studentska 6231/1B  |   708 00 Ostrava-Poruba   |   Czech Republic
e-mail:martin.beseda at vsb.cz <mailto:martin.beseda at vsb.cz> | 
web:www.it4i.cz <https://www.it4i.cz/>  | phone: +420 597 329 548
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