Re: [cclib-devel] Correlated electronic energies

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

Hi Karol,

It's great to hear that you are interested in contributing to cclib!  
If you want to send code (either full or patched) to the list, Noel  
and/or I can look it over and add it to our SVN repository. Are you  
using a cclib release (0.6) or SVN?

I think mp2energies makes sense as the attribute to use. Noel, comments?

I believe Noel has to give you access to the wiki.

Adam

On Jan 21, 2007, at 4:55 AM, Karol Langner wrote:

> Dear all,
>
>  This is my first post to the list, so I'd like to say Hi! I'm a  
> PhD student
> in quantum chemistry/molecular modelling. I've been working on a  
> set of
> python scripts to automate parsing in my research work. I was  
> thinking about
> expanding and publishing it, but then learned about cclib. So now I'm
> starting to use it my work, and would be happy to contribute in  
> areas that
> are also usefull for me.
>
>  The first thing I need is parsing electronic energies beyond SCF  
> (MP2, CC,
> MCSCF). As far as I can see on the wiki, more exact energies are  
> not parsed
> yet, unless I can't find it. It seems logical that MP2 energies  
> should be
> stored in an 'mp2energies' attribute, in analogy to 'scfenergies' -  
> yes?
>
>  As I'm a beginner, should I send the code to this list?
>
> Karol
>
> P.S. I can't seem to create an account on the cclib wiki. It says  
> "Check your
> spelling, or use the form below to create a new user account.", but  
> I see no
> such form.
>
> -- 
> written by Karol Langner
> Sun Jan 21 13:28:11 CET 2007
>
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