[molpro-user] point group reg

[Grant Hill]

The geometry provided in your mail _is_ c1 symmetry, you should be  
able to convince yourself of that by looking at the co-ordinates.

A small change in the geometry to:

5

B      -0.000000       0.000000       0.687943
B       0.028452       1.607539       0.520673
B      -0.057425       0.796453      -0.864644
B       0.057425      -0.796453      -0.864644
B      -0.028452      -1.607539       0.520673

Results in C2 symmetry.

HTH,

Grant


On 30 Mar 2009, at 10:44, 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.
>
> Add more friends to your messenger and enjoy! Invite them  
> now._______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user