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

[Mikolaj F. <mik...@gm...>]

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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>