Re: [cclib-users] FMO properties

[Adam T. <ate...@gm...>]

Hi Fedor,

I wanted to follow up on Karol's email. I'm not familiar with the details
of NPA, and I briefly looked up the Reed/Weinstock/Weinhold paper. Adding
it as a method in cclib is likely possible, but it would probably take
several hours to fully understand the algorithm, and then implement and
test it. This does interest me, although I'm not sure when I could get
around to it.

Also, what exactly do you mean by FMO energies? To me, FMO could stand for
either fragment molecular orbitals or frontier molecular orbitals. Do you
have a concrete example?

Adam



On Wed, Sep 11, 2013 at 8:01 AM, Karol M. Langner
<kar...@gm...>wrote:

> 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
>
>
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