Re: [cclib-devel] Handling of symmetry

[Noel O'B. <no...@ca...>]

On Wed, 2006-04-05 at 14:08 -0800, Adam Tenderholt wrote:
> > I think the lowercase u/g is a good idea, but I'm not convinced about
> > the period. How about "Bu", etc? Isn't this the standard notation?
> 
> I agree.

Okay - we'll do this. I'll put specifications like this on the wiki from
now on once we have agreed.

> > Remember that there are possibly two special cases that
> > our program should also handle without problems: no symmetry (all A, I
> > guess), and really high symmetry (e.g. Td). For the first case, the
> > unrestricted calculation should have no symmetry. Might be worthwhile
> > running an optimisation of methane for the second (if you also think it
> > might be a problem).
> 
> I think we should handle as much as possible like you say. Should I rerun the 
> dvb unrestricted calculation in ADF with nosymmetry? 

I think this would be good. I assumed that there wasn't any symmetry
present but now I see that there is. There's no need to delete the old
file (the more the merrier), just call one _a and the other _b and make
some comments in the svn log, or in the metadata.

> Also, have we decided what to do about aonames for high symmetry calculations 
> in ADF?

See other email.

> Adam
> 
> 
> 
> 
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