[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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