[molpro-user] point group reg

[Terry Frankcombe]

According to the manual, symtol is 1.0e-6 (presumably bohr) by default
(<http://www.molpro.net/info/current/doc/manual/node66.html>).  You're
breaking symmetry by at least that much with imprecision in your x
coordinates.  Try increasing symtol.

Or you could fix your coordinates so that the geometry actually *IS* C2.



On Mon, 2009-03-30 at 23:14 +0530, Rajagopala Reddy seelam wrote:
> Dear Molpro Users,
> 
>    I am doing some calculations of MRCI on a boron cluster B5.
>    The following geometry has a point group 'c2' in GAUSSIAN 03.
>    But it showing 'c1' geometry in molpro 2002.6 package.
> 
>     As I need this geometry should be in 'c2' geometry, how can i
> specify
>     point group specifically?
> 
> The geometry is given below
> 
>   
>   5      -0.000001       0.000000       0.687943
>   5       0.028452       1.607539       0.520673
>   5      -0.057426       0.796453      -0.864644
>   5       0.057425      -0.796453      -0.864644
>   5      -0.028452      -1.607539       0.520673
> 
> Thank you for advice
>                                                                 
> Rajagopala Reddy.Seelam
>  School of Chemistry,
> University of Hyderabad.
> 
> 
> 
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