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

[mahesh gudem]

Dear MOLPRO Users,

I am very new in using MOLPRO and recently only we have installed MOLPRO in
our cluster.

Now, I am trying to find a reaction transition state using CASSCF method
and struggling with a error. Though, there are some posts regarding this
but, with out any reply. I am quite sure that, some of you might have faced
this type of error and resolved also.
Error in the out put is,

****  SINGULARITY IN SCHMIDT ORTHOGONALISER
  ISTATE =                     1
and iterations in the .log file are terminated suddenly with out printing
any thing. So Do you have any ideas to solve the problem.

Thanks
Mahi
-- 


Mahesh Gudem
IISER, Pune



*"NEVER JUDGE A BOOK BY ITS COVER"*
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