Re: [cclib-devel] gaussian symmetry labels

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

> I take ?X to mean Gaussian don't have a clue. So it should set it to
> A, I guess. The other labels should be handled correctly by cclib,
> right?

Gaussian can't figure out what the symmetry of that orbital is, but  
it can for the majority of them. I don't see any reason to change the  
behavior unless you really think we should. After all, A isn't a  
symmetry in D3h anymore than ?A, ?B, etc. are.

Adam

> On 06/08/07, Adam Tenderholt <a-t...@st...> wrote:
>> Hey Noel,
>>
>> Have you ever seen the symmetry labels ?A, ?B, ?C, and ?D ? It's on a
>> D3h structure I'm studying. Labels A1', A1", A2', A2", E', and E"
>> also show up. The weird labels also mainly show up in the "core"
>> levels, although there are a few in the virtual set.
>>
>> Adam
>>
>>
>
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