[molpro-user] Geometry specification with Cs symmetry

Terry Frankcombe tjf at rsc.anu.edu.au
Thu Mar 19 10:35:50 GMT 2009

>  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.

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