Molcas Forum

Hanros

Member

Registered: 2017-12-26

Posts: 17

CIRoot calculation error

Hi

I'm currently trying to calculate the excited roots of a transition metal cluster to reproduce the L edge spectra using RASSCF. I have been able to perform a calculation for 10 excited roots, however I haven't seen any excitations from the 2p orbitals and therefore have been required to increase the number of excited roots to 15. Upon doing this however I am getting an error (shown below). I don't believe this a result of memory issues however I'm at a loss to what may be the cause. Has anyone come across this issue:

SXHAM Error: Negative SXNRM2.
  Symmetry block ISYM:                    2
       Orbitals NP,NR:                   12                    1
                 PRPR:  -4.0000065726455478
                  DRR:   2.0000000000000000
                  DPP:   2.0000032863227739
       Norm**2 SXNRM2: -3.28632277390994432E-006

  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.