Re: [cclib-devel] etsecs conversions

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

On Tuesday 27 of March 2007 14:38, Noel O'Boyle wrote:
> Sorry - I should have been more clear. They almost sum to 1, and so an
> assertInside would still be a useful test since if the values sum to
> something quite different than 1, there is some problem. However, may
> I suggest redefining etsecs to use the original positive or negative
> coefficients. The test should use the squared values though. I know we
> shouldn't redefine the API in a point release, but I feel no
> responsibility towards API attributes that we didn't test rigourously.

Right, etsecs is not defined anywhere yet (neither on the wiki, nor in any 
comments, I think). I'll change it, then, and add something to the wiki. How 
should we handle alpha/beta electrons? Should the GAMESS parser only read in 
the alpha coefficients? Or should the Gaussian parser add beta coefficient 
even if they re not printed?

-- 
written by Karol Langner
Tue Mar 27 17:16:39 CEST 2007