CASSCF Problems in orbital optimization

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Posted by Roser on October 21, 2014 at 11:59:56:

Running a CASSCF calculations for some Dy mononuclear complexes, I found a problem with one of them.
Calculations of sextuplets and quadruplets are OK but there is a problem in orbital optimization with the doublets calculation.
The message in the output is:

"Problems in orbital optimization.
Negative norm occured in SXHAM"

" The squared norm of a trial vector has been
computed to be negative.
This is possible only for some severe malfunction
of the rasscf program. Please issue a bug report."

What is wrong?


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if B is 1s22s22p1, what is Li?



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