Error : SINGULARITY IN SCHMIDT ORTHOGONALISER ISTATE = 4

[Ives Santos]

Dear,

Someone help me to resolve this problem:

*** WARNING *** <S**2> =  0.750000000  0.750000000  0.750000000  3.750000000

 ANNIHILATE S =  1.5 COMPONENT

 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER

  ISTATE =                      4

 GLOBAL ERROR fehler on processor   0

Thanks 

[Martin Beseda]

Dear Ives,

try to switch to to CSF method from the default determinant-driven one.

It's done by CONFIG,CSF in the call-block of your CASSCF method. You should specify it BEFORE the first use of WF parameter.

The link to the documentation: https://www.molpro.net/info/2015.1/doc/manual/node257.html

Best regards,

Martin

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