[molpro-user] CI program hanging up.

Dawid das addiw7 at googlemail.com
Tue Mar 11 22:04:57 GMT 2014


Dear molpro users,

I am wondering whether my calculations are actually running.
When I check the output in scratch I can see that CI program has benn
called:

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987


 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.92D-06

 Number of optimized states:  5  Roots:   1   2   3   4   5
 Number of reference states:  5  Roots:   1   2   3   4   5

And that's it. Does it mean, that calculations are actually being run or
the program stalled?

I also attach complete output.

Maybe there's something wrong with input after all?

Best wishes,
Dawid Grabarek
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