[molpro-user] **** SINGULARITY IN SCHMIDT ORTHOGONALISER

[rajgopal tammineni]

Dear users,

                   When I am calculating the CAS SCF energies and
<A''|Lz|A'> values for COH syste at different geometries, the jobs at
certain geometries are terminated with the error

 ****  SINGULARITY IN SCHMIDT ORTHOGONALISER

                  Also some times at some geometries the job terminates
with error
NON-ZERO P-SPACE GRADIENT  and when I restart the job from that geometry
the job is running well.

                   Can some one help me in sorting out these problems..

                    Thanking you,

With best regards
Rajagopal
University of Hyderabad
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