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Re: Calculation of Deformation Density

Alex Granovsky
gran@classic.chem.msu.su


Dear Arshad Mehmood,

I think there are some problems with the electron density of "neutral
spherical unperturbed atoms". For instance, for carbon atom,
spherical electron density can be only obtained using state-averaged
approaches like state-averaged MCSCF. One needs to average over all
components of the degenerate irreducible representation corresponding
to the ground state of carbon atom in p2 configuration.
At the same time, real molecules are computed using different
computational approaches so there is an inconsistency here.

Kind regards,
Alex Granovsky


On Fri Jun 19 '15 10:18pm, Arshad Mehmood wrote
-----------------------------------------------
>Dear Experts,
>I am trying to calculate the deformation density of an organic molecule. The deformation density is the difference between the total electron density of a molecule (calculated or experimental) and the electron density of "neutral spherical unperturbed atoms" superimposed at the same nuclear positions.
>I need your guidance regarding the later one i.e. electron density of "neutral spherical unperturbed atoms" superimposed at the same nuclear positions. Can please anyone help me about the complete procedure of making input and related stuff.

>I am waiting your reply.    


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