Re: [cclib-devel] Handling of symmetry

[Adam T. <a-t...@st...>]

> 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.

> 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? 

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

Adam