Re: [cclib-devel] Point-Group Symmetry Codes

[Geoffrey H. <ge...@ge...>]

On Nov 28, 2007, at 9:41 AM, Noel O'Boyle wrote:

> In GaussView there is a setting for how 'strict' the point group
> detection software is. Is there some similar 'epsilon' value you can
> set for Sergei's code?

Yes. There are a variety of options, including how many "optimization"  
steps you can make.

The problem seems to be in the initial recognition phase. I'm going to  
continue to play with it, but I'm worried when benzene shows up as Cs  
and it doesn't even find any plausible C2 axes or other mirror planes.

A Google search this morning did turn up some code in GAMGI, which  
I'll examine.

Cheers,
-Geoff