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?

Thanks

- Re: CASSCF Problems in orbital optimization
**Victor Vysotskiy***10:10:44 10/22/14*(0)