[molpro-user] SINGULARITY IN SCHMIDT ORTHOGONALISER

[Thomas Vent-Schmidt]

Hello

Does anybody has an idea how to solve this problem in a CASSCF calculation?

 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER
  ISTATE =                         1

 ERROR EXIT

Thanks
Thomas
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