Re: [cclib-users] Extract Mulliken atomic charges and spin densities

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

Hi,

OK, thanks!

This is perhaps a good thing to add, since it is not always trivial to
recalculate a population analysis for methods other than RHF, and the
overlaps/coefficients are sometimes simply not there.

As far as the implementation is concerned, there is a problem. Namely,
aotmic partial charges and spin densities are arbitrary, that is, they
can be defined in many varieties -- Mulliken, Loewden, etc. We can't
assume that the parsed charge/spin densities are any one of these.

So, Noel, Adam... what do you think? We can't have na attribute for
every type of population analysis parsed. I see two options:
1) use a dictionary, with keys like 'Mulliken', 'Loewdin'
2) use a list of tuples consisting of a string and an array of charges

Any other ideas?

- Karol

On Oct 05 2012, Mikolaj Feliks wrote:
> 
> Hi Karol,
> 
> I see no problem making this file public. Go ahead!
> 
> Cheers, mfx
> 
> 
> On 10/05/12 18:50, Karol M. Langner wrote:
> > Mikolaj,
> >
> > Are making this sample file public domain? If so, we can then include in
> > our test suite.
> >
> > Thanks,
> > Karol
> >
> > On Oct 04 2012, Mikolaj Feliks wrote:
> >>
> >> Dear cclib users,
> >>
> >> cclib makes a really great job of calculating atomic properties, for
> >> example atomic charges or spin densities.
> >>
> >> However, I was wondering whether those properties could also be
> >> extracted from existing output files, since they are calculated by
> >> default by most of the quantum chemical programs. For cclib to
> >> perform a population analysis, the output file should contain an
> >> overlap matrix and eigenvectors and it considerably grows in size.
> >> But the values I want to calculate are already in the file and it
> >> would make more sense to simply extract them from there.
> >>
> >> I am particularly interested in extracting/parsing Mulliken atomic
> >> charges and spin densities from ORCA output files. Is there a chance
> >> for such a feature to be implemented in cclib in the nearest future?
> >> I enclose a sample file.
> >>
> >> Cheers, mfx
> >>
> >
> >
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> >
> 
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-- 
written by Karol M. Langner
Fri Oct  5 19:17:52 CEST 2012