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Calculation of Deformation Density
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.
Fri Jun 19 '15 10:18pm
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