[molpro-user] point group reg

[Kirk Peterson]

Reddy,

if you look carefully at your cartesian coordinates below, you'll see  
there are some symmetry contaminations (line 1, x; line 5, x).  Clean  
up the coordinates
and Molpro should then recognize C2 symmetry.

regards,

Kirk

On Mar 30, 2009, at 10:44 AM, 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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