[cclib-devel] Correlated electronic energies

[Karol L. <kar...@kn...>]

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