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Re: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT?

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

You can inspect/visualize TDDFT natural orbitals or alternatively
to plot TDDFT vs. HF density difference map to see what parts of
molecule are most involved into electron density change.

Kind regards,
Alex Granovsky




On Thu May 14 '15 6:57am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear All,
>I have been working on TDDFT based optical absorption study using FIREFLY. Has anyone worked on study of DIRECTIONAL optical absorption? Say, I have a square flake of atoms, and I need to know EXACTLY which SECTION of the flake is absorbing the most.

>Any help is welcomed.
>
>
>Kind Regards,


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