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