[cclib-devel] Fwd: gaussian symmetry labels

[Noel O'B. <bao...@gm...>]

---------- Forwarded message ----------
From: Noel O'Boyle <bao...@gm...>
Date: 09-Aug-2007 16:08
Subject: Re: [cclib-devel] gaussian symmetry labels
To: Adam Tenderholt <a-t...@st...>


On 07/08/07, Adam Tenderholt <a-t...@st...> wrote:
> > 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.

True. What do you suggest? A "?" for all unknown symmetries?

Can you clarify - does this actually break the parser?

> 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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