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Re^3: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT?

Siddheshwar Chopra

Dear Alex,
Please find attached an output file for your reference.

Kind Regards,

On Mon May 25 '15 11:27am, Siddheshwar Chopra wrote
>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,

This message contains the 4585 kb attachment
[ TDDFT output.out ]

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