Re: [cclib-devel] MP2 calculations

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

On Thursday 25 of January 2007 09:09, Noel O'Boyle wrote:
> Can you write this up on the wiki? I'll edit it there (e.g. we use
> Arrays instead of lists), and then we can formalise what we've
> decided, see whether we're all happy and then implement it for
> everything.

Just wrote a page about it and added the entry to the parsed data page - take 
a look. I notice the wiki page works painfully slow at times.

By the way, I noticed the shape of mpenergies didn't fit in with the other 
attributes with rank > 1, so I switched it, as described on the wiki.

> Regarding log files, try to keep them as small as possible and
> consistent between different programs (to make life easier).

I used eactlty the same output as you did in the g03 test, and the energies 
agree within 10^-7 hartree. Do you mean that the log file I uploaded for the 
water MP2 job in GAMESS is big?

Karol

-- 
written by Karol Langner
Thu Jan 25 16:35:46 CET 2007