[molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

[Rameswar Bhattacharjee]

Thanks Krik, for you reply.
Now  I am getting an error like that.
-----------------------------------------------------------------------------------------------------------------
 ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.90D-06

 SOLVING CP-MCSCF NACM: 7.1 - 1.1

 NO CONVERGENCE OF CP-MCSCF AFTER900 ITEATIONS AND 9 RESTARTS; FINAL
ACTEST=  0.70D-01
-----------------------------------------------------------------------------------------------------------------

How can I get my job converged?Any suggestion would be highly
appreciated.Thanks a lot for your suggestion.

Thanks
Rameswar


On Sun, Jun 29, 2014 at 2:25 AM, Peterson, Kirk <kipeters at wsu.edu> wrote:

>  Dear Rameswar,
>
>  In the past I've switched from the default determinant-driven algorithm
> to CSFs and this sometimes helps with this.  Add the directive "config"
> before the first wf directive.
>
>  best,
>
>  -Kirk
>
>
>  On Jun 28, 2014, at 7:44 AM, Rameswar Bhattacharjee <
> rameswarb22 at gmail.com> wrote:
>
>   Hi all molpro users,
>  Does anybody has any idea how to solve this problem in multi calculation.
> I am quite sure that, some of you might have faced this type of error and
> resolved also.
>
>  Error in the output is..
> --------------------------------------------------------------
>  ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE
> GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME
>
>    1  169   57    0     -88.97687461     -94.17075526   -5.19388065
> 4.38368733 0.00654051 0.30742794  0.11D+01     61.52
>    2  201   64    0     -94.15517378     -94.17111133   -0.01593755
> 0.13303786 0.00120954 0.01155169  0.14D+01    131.09
>    3  201   71    0     -94.17210229     -94.17282577   -0.00072348
> 0.01002165 0.00074114 0.00271644  0.55D+00    201.40
>    4  201   66    0     -94.17333916     -94.17356812   -0.00022895
> 0.00235550 0.00071483 0.00138512  0.47D+00    266.28
>  *** WARNING *** <S**2> =  0.000000000  0.000000000  2.000000000
> 0.000000000  0.000000000
>  *** WARNING *** <S**2> =  0.000000000  0.000000000  0.000000000
> 0.000000000
>  ANNIHILATE S =  1.0 COMPONENT
>  ****  SINGULARITY IN SCHMIDT ORTHOGONALISER
>   ISTATE =                      9
>
> -------------------------------------------------------------------------------
>
>  Any suggestion will be highly appreciated.
>
>  Thanks
>  Rameswar
>  --
>
> ---------------------------------------------------------------------------------------------
> * "The man who makes no mistakes does not usually make anything."*
> *                                  Edward John Phelps (1822-1900)*
>
> ---------------------------------------------------------------------------------------------
>
> Rameswar Bhattacharjee
> Junior Research Fellow
> Dept. of Spectroscopy
> Indian Association for the Cultivation of Science
> Jadavpur, Kolkata-32
>
>    _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
>


-- 
---------------------------------------------------------------------------------------------
*"The man who makes no mistakes does not usually make anything."*
*                                  Edward John Phelps (1822-1900)*
---------------------------------------------------------------------------------------------

Rameswar Bhattacharjee
Junior Research Fellow
Dept. of Spectroscopy
Indian Association for the Cultivation of Science
Jadavpur, Kolkata-32
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140629/39eb3003/attachment.html>