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

Siddheshwar Chopra

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?


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,

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