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

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

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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-- 
written by Karol M. Langner
Fri Oct  5 18:49:22 CEST 2012