[molpro-user] Error: SINGULARITY IN SCHMIDT ORTHOGONALISER

[rajgopal tammineni]

Dear Jacek Klos,


                          Thank you very much for the suggestion and it
worked well


With best regards
Rajgopal


On 13 March 2014 21:28, Jacek Antoni Klos <jklos at umd.edu> wrote:

>  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>
>  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
>  _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140314/28e6d908/attachment.html>