[molpro-user] **** SINGULARITY IN SCHMIDT ORTHOGONALISER
brandon.buncher.12 at gmail.com
Tue Jul 23 20:06:00 BST 2013
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.
> Mahesh Gudem
> IISER, Pune
> *"NEVER JUDGE A BOOK BY ITS COVER"*
> Molpro-user mailing list
> Molpro-user at molpro.net
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