Re: [cclib-devel] MP2 calculations

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

On Thursday 25 of January 2007 09:17, you wrote:
> It's absolutely worthwhile. If there's one thing I've learnt through
> working on GaussSum, is that you need example files. Otherwise, you
> just *think* it works for MP2; now, we're certain, and we'll still be
> certain in a year's time. And we need to have the same certainty for
> each of the other programs. Also, in a future version of Gaussian, the
> MP5 output could be different, but we still want it to work for users
> of the current version.
>
> In other words, tests keep us sane in a world of multiple versions of
> multiple packages. :-)

Of course you're right. It actially turned out that the line with the MP2 
energies is different when MP3/MP4/MP5 is done (covered by the code I added).

Karol

-- 
written by Karol Langner
Thu Jan 25 16:27:20 CET 2007