Re: [cclib-devel] Gaussian: standard versus input orientation

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

You're right - input orientation should be used if nothing else is
available. The only thing to be careful is not to extract the same
information twice, e.g. for a single point calculation, there should only be
one geometry. After two steps in a geo-opt, there should be 3 geometries
(right? the starting, the 1st, the 2nd?). Also note that standard
orientation isn't available if you use 'NOSYM'.

Can you add a test for the SP unrestricted to ensure that atomnos exists and
has the right dimensions?

Regarding the release, I've overwhelmed with stuff at the moment, but I hope
to make a release at some point with the Changelog as we discussed.

On 19/09/06, Adam Tenderholt <a-t...@st...> wrote:
>
> I've been adapting PyMOlyze to work with cclib, and I've encountered
> a slight problem with the Gaussian test file dvb_un_sp.out. I was
> hoping to be able to pull out the names of atoms from that file/
> parser, but aonames isn't available after parse() is called. From
> what I can tell, the gaussian parser only looks for "Standard
> orientation" for geometry and atomnos info. Is there a reason "Input
> orientation" isn't used if other coordinate info isn't available?
>
> Adam
>
>
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