[molpro-user] point group reg
tjf at rsc.anu.edu.au
Tue Mar 31 01:55:12 BST 2009
According to the manual, symtol is 1.0e-6 (presumably bohr) by default
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
> 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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