[molpro-user] point group reg

[Mikael Johansson]

Hello Rajagopala!

Your molecule is not strictly C2. For it to be C2, you need to fudge  
some of the last digits, for example to:

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

But then again, it's almost C2v also.

In general, Molpro's symmetry identification is not the most robust.  
If Gaussian recognises a symmetry, use the "Standard orientation"  
printed out after the "Input orientation" in the Gaussian output,  
Molpro mostly identifies that one correctly.

Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans

On Mon, 30 Mar 2009, 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