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

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

Hi Karol,

it works - thanks a lot!!

All the best,
mfx

On 10/06/2012 08:31 PM, Karol M. Langner wrote:
> Mikolaj,
>
> The current development code should parse this information correctly for
> ORCA, and present it in a dictionary with Mulliken and Lowdin values.
>
> For example:
> $ ccget atomcharges atomspins job.out.gz
> Attempting to parse job.out.gz
> atomcharges:
> {'lowdin':
> array([ 0.109834, -0.48075 ,  0.144867,  0.219485, -0.045542, -0.111878,
>          0.113258,  0.152248, -0.500877,  0.412007, -0.043762,  0.127572,
>         -0.528491,  0.383448, -0.114098,  0.10012 ,  0.121108, -0.437476,
>          0.378927]),
> 'mulliken':
> array([ 0.126447, -0.613018,  0.189146,  0.320041, -0.068218, -0.009025,
>   ...
> atomspins:
> {'lowdin': array([  2.48200000e-03,  -4.93200000e-03,   1.46740000e-02,
>   ... you get the idea ...
>
> Cheers,
> 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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>