Re: [cclib-users] FMO properties

[Karol M. L. <kar...@gm...>]

On Sep 11 2013, Fedor Zhuravlev wrote:
> Dear cclib development team,
> 
> Just had a first look at cclib and here's my questions:
> 
> 
> 1.       Is there a single-liner to get FMO energies only?
> 
> 2.       What about natural population analysis?
> 
> Thanks much,
> 
> Fedor

Hi Fedor,

Nice to hear from you. I've used cclib to parse FMO output from GAMESS-US
in the past, but it involved a quick custom hack, which I still may have
somewhere I guess (I did this outside of version control). However, this was
some years ago, and I think the format has changed significantly since then.

As far as population analyses are concerned, we do not parse them, although
there was a discussion about that in the past. We have implemented several
population analysis algorithms alongside cclib, though:
http://cclib.sourceforge.net/wiki/index.php/Calculation_methods
... although NAO is not among them. If you're thinking about the original
approach published by Reed/Weinstock/Weinhold, I think it's a modification
of Lowdin's orthoganolization, which we do. So you could try to extend
it to get what you want. Maybe Noel or Adam has more thoughts about this?

If you want something specific parsed, you will generally need to provide
us with an example output file that we can use for testing.

Cheers,
Karol

-- 
written by Karol M. Langner
Wed Sep 11 10:51:11 EDT 2013