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

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

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
> 


> ------------------------------------------------------------------------------
> Don't let slow site performance ruin your business. Deploy New Relic APM
> Deploy New Relic app performance management and know exactly
> what is happening inside your Ruby, Python, PHP, Java, and .NET app
> Try New Relic at no cost today and get our sweet Data Nerd shirt too!
> http://p.sf.net/sfu/newrelic-dev2dev

> _______________________________________________
> cclib-users mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-users


-- 
written by Karol M. Langner
Sat Oct  6 20:25:47 CEST 2012