Re: [cclib-users] FMO properties

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

I assumed fragment energies in the fragment molecular orbital method in GAMESS-US...

On Sep 11 2013, Adam Tenderholt wrote:
> 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
> >
> >
> > ------------------------------------------------------------------------------
> > How ServiceNow helps IT people transform IT departments:
> > 1. Consolidate legacy IT systems to a single system of record for IT
> > 2. Standardize and globalize service processes across IT
> > 3. Implement zero-touch automation to replace manual, redundant tasks
> > http://pubads.g.doubleclick.net/gampad/clk?id=51271111&iu=/4140/ostg.clktrk
> > _______________________________________________
> > cclib-users mailing list
> > ccl...@li...
> > https://lists.sourceforge.net/lists/listinfo/cclib-users
> >

-- 
written by Karol M. Langner
Wed Sep 11 18:30:58 EDT 2013