[molpro-user] Error: SINGULARITY IN SCHMIDT ORTHOGONALISER

[Jacek Antoni Klos]

Maybe it will help if you add also quartet states to dw-SA-CASSCF that can arise in N3 molecule.

Best
Jacek Klos



On Mar 13, 2014, at 7:04 AM, rajgopal tammineni <rajgopal.uoh at gmail.com<mailto:rajgopal.uoh at gmail.com>>
 wrote:

Dear MOLPRO users,

                                 During the CASSCF calculations, I am getting this error

 *** WARNING *** <S**2> =  0.750000000  0.750000000  3.750000000
 ANNIHILATE S =  1.5 COMPONENT
 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER
  ISTATE =                      3

 GLOBAL ERROR fehler on processor   0
    0: fehler 1 (0x1).
    0: In mpi_utils.c [MPIGA_Error]: now exiting...

There are no further instructions to further rectify this problem. Can some one please helm to sort this out.

Here with I am giving the input:

    symmetry, z;
    geometry = {
    3
    N3 molecule xyz matrix
    N,    1.12*toa,        0.0,   0.0
    N,   -1.12*toa,         0.0,  0.0
    N,          0.00,  2.24*toa,  0.0
    }

    {hf;
     occ, 9, 2;
     wf, 21, 1, 1;
     save, 2041.2;
    }

    {multi;
     start, 2041.2;
     closed, 3, 0;
     occ, 12, 3;
     wf, 21, 1, 1;
     state, 2;
     dynw, 3.0;
     wf, 21, 2, 1;
     state, 3;
     dynw, 3.0;
     natorb, 2241.2
    }

    Thanking you in advance

With best regards
Rajgopal
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