[cclib-devel] Fwd: Re: MP2 calculations

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

On Wednesday 24 of January 2007 16:57, you wrote:
> The overall goal of cclib is not to extract every piece of information
> from a log file, but to extract information useful for algorithms, or
> visualisation, and to do this equally for 'all' comp chem packages. We
> want to make it easy for others to implement comp chem algorithms that
> take the overlap matrix, do some matrix, and output the 'atoms in
> molecules' charges, for example.

Well said - maybe "The overall goal of cclib is to extract information useful
for algorithms, or visualisation, and to do this equally for 'all' comp chem
packages." should go on the main wiki page :)

As far as options go, I was thinking about just reading the input option
 lines from programs into a string attribute ("options" or so).

> I presented some of the reasons for cclib at a conference a few months
> ago. Check out:
>    http://cclib.sourceforge.net/wiki/index.php/Complife06

Looks nice :)

Karol

-- 
written by Karol Langner
Wed Jan 24 19:15:57 CET 2007