UT theoretical chemistry code forum

Hi,

I have some donor - pi -acceptor molecules that are used in dyen sensitized solar cells. I want to do a charge density analysis of charge transfer. I am looking for a pictorial representation of charge density plot around the atoms of the D-Pi-A molecules.

Can someone please tell me how I can use QTAIM to analyze charge transfer in D-Pi-A molecular systems.

Thanks,
Raghav

QTAIM will give you quantitative values of the charge transfer. For a picture, you might plot a charge density difference between the sum of the donor and acceptor, non-interacting, vs the interacting system. You can do this just with charge density files, without a QTAIM analysis.