Hi,
I calculated total density cubes using SCF and CI methods for both ground and excited states.
Now I would like to calculate the difference between those two because it gives the information that how much charge transfer that is happening between them.
So can I take those two cubes directly?
I am I correct if I follow this procedure using Gaussian 09?
Thank you so much in advance.
A much simpler approach is computing some partial atomic charges (e.g. with the pop=full keyword) and see how these change from the ground to the excited state.
Dear Ranga,
The difference between the densities from cubes will give you qualitative estimation of charge transfer (CT). To get the quantitative or relative CT on the atom/group, take the charge difference between ground and excited states.
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