[molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

[Peterson, Kirk]

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<mailto: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

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