[molpro-user] **** SINGULARITY IN SCHMIDT ORTHOGONALISER
mahialprhcu at gmail.com
Tue Jul 23 13:18:25 BST 2013
Dear MOLPRO Users,
I am very new in using MOLPRO and recently only we have installed MOLPRO in
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.
*"NEVER JUDGE A BOOK BY ITS COVER"*
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user