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

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

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