Ceilidh ... Re^2: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT?

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

Re^2: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT?

Dear Alex,
Thank you for reply. Do you mean the HOMO, LUMO etc. orbitals when you say "TDDFT natural orbitals"? If yes, then I will have to observe/compare the ground state and excited state orbitals for understanding the absorption. Is it?
Please tell me how should I plot TDDFT vs. HF density difference map? I would be grateful to you for this. How do I analyze that?

Regards,

On Fri May 22 '15 10:15pm, Alex Granovsky wrote
-----------------------------------------------
>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,

Mon May 25 '15 11:27am

This message read 560 times