[molpro-user] Geometry specification with Cs symmetry

[Jayashree]

Thanks for the suggestion. But I still get the same error??
I just modified the last input to
*{optg;root,2;active,q1h1,q1h2}* with elimination of q1h3 in the geometry
input as well.

On Thu, Mar 19, 2009 at 4:35 AM, Terry Frankcombe <tjf at rsc.anu.edu.au>wrote:

>
> >  This error can also happen in geometry optimizations that specify
> >   symmetry-breaking internal coordinates in terms of active variables
>
> > {optg;root,2;active,q1h1,q1h2,q1h3}
>
>
> Your geometry is C2v.  Including q1h2 and q1h3 independently breaks
> symmetry.  Using one variable for both distances will maintain C2v.
>
>
>
>
>


-- 
Jayashree
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090319/d94e97d4/attachment.html>