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

[Brandon Buncher]

I also received this error on a CASSCF calculation, I can upload my input
file if that would help


On Tue, Jul 23, 2013 at 8:18 AM, mahesh gudem <mahialprhcu at gmail.com> wrote:

> 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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>



-- 
Brandon Buncher
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